Mrv0541 02241208082D          

 21 23  0  0  0  0            999 V2000
   -2.9358   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211   -1.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028007

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(\C=C\CCC1=CC2=C(OCO2)C=C1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2/b7-3+

> <INCHI_KEY>
QHWOFMXDKFORMO-XVNBXDOJSA-N

> <FORMULA>
C17H21NO3

> <MOLECULAR_WEIGHT>
287.3535

> <EXACT_MASS>
287.152143543

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.72132058897919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.0565327070000006

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.4709512561866833

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
81.7864

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Piperanine

> <CAS>
23512-46-1

$$$$