3-{1-[2-(4-phenylphenyl)acetyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 817439
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: N1(C(=O)Cc2ccc(c3ccccc3)cc2)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCCC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H32N2O2/c29-25(27-16-4-5-17-27)15-12-22-7-6-18-28(20-22)26(30)19-21-10-13-24(14-11-21)23-8-2-1-3-9-23/h1-3,8-11,13-14,22H,4-7,12,15-20H2
• InChIKey: BPVLPJKHTHHUMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-phenylphenyl)acetyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(4-phenylphenyl)acetyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(4-biphenylylacetyl)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7290702
• LogD (pH = 7.4): 3.7290704
• Log P: 3.7290704
• 摩尔折射率: 120.755 cm^3
• 极化性: 48.05509 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.85
• LOG S: -5.29
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6