3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 519155
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: C(=O)(N1CCC(N2CCCC2)CC1)CC(c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC1)CC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C25H30N2O3/c28-25(27-14-10-21(11-15-27)26-12-4-5-13-26)17-22(19-6-2-1-3-7-19)20-8-9-23-24(16-20)30-18-29-23/h1-3,6-9,16,21-22H,4-5,10-15,17-18H2
• InChIKey: AVAFLUGBZBRODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-3-phenylpropanoyl]-4-(1-pyrrolidinyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.25863367
• LogD (pH = 7.4): 0.8432555
• Log P: 3.1726325
• Molar Refractivity: 116.9848 cm^3
• Polarizability: 45.76013 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: 2.49
• LOG S: -3.61
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5