3-(4-methoxyphenyl)-3-phenyl-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 411251
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: C(=O)(N1CCC(N2CCCC2)CC1)CC(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C25H32N2O2/c1-29-23-11-9-21(10-12-23)24(20-7-3-2-4-8-20)19-25(28)27-17-13-22(14-18-27)26-15-5-6-16-26/h2-4,7-12,22,24H,5-6,13-19H2,1H3
• InChIKey: YUEBXBTXGMVDRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-3-phenyl-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)-3-phenyl-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-[3-(4-methoxyphenyl)-3-phenylpropanoyl]-4-(1-pyrrolidinyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.039538413
• LogD (pH = 7.4): 1.0623507
• Log P: 3.3917277
• Molar Refractivity: 117.6811 cm^3
• Polarizability: 45.834633 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.84
• LOG S: -4.11
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5