3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 852640
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: c1(c2OCOc2ccc1)CN1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C20H28N2O3/c23-19(22-11-1-2-12-22)9-8-16-5-4-10-21(13-16)14-17-6-3-7-18-20(17)25-15-24-18/h3,6-7,16H,1-2,4-5,8-15H2
• InChIKey: JYCYIRIQAVIXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 1-(1,3-benzodioxol-4-ylmethyl)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.28984943
• LogD (pH = 7.4): 1.4841349
• Log P: 2.3683176
• Molar Refractivity: 97.0052 cm^3
• Polarizability: 38.005993 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.98
• LOG S: -1.97
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5