1-{3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl}-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 406287
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)Cc2ncccc2)CC(C2CCN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)CCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C24H31N3O/c28-24(18-23-8-4-5-13-25-23)27-17-12-22(19-27)21-10-15-26(16-11-21)14-9-20-6-2-1-3-7-20/h1-8,13,21-22H,9-12,14-19H2
• InChIKey: ABFZHJNBLBPCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl}-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl}-2-(pyridin-2-yl)ethanone
• 别名: 2-(2-oxo-2-{3-[1-(2-phenylethyl)-4-piperidinyl]-1-pyrrolidinyl}ethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2380192
• LogD (pH = 7.4): 1.0620509
• Log P: 3.1781776
• 摩尔折射率: 113.507 cm^3
• 极化性: 44.185974 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.32
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6