N-(cyclopropylmethyl)-N-methyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 586382
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)N(CC1CC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)N(CC1CC1)C
• InChI: InChI=1S/C24H37N3O/c1-25(18-21-9-10-21)24(28)22-8-5-14-27(19-22)23-12-16-26(17-13-23)15-11-20-6-3-2-4-7-20/h2-4,6-7,21-23H,5,8-19H2,1H3
• InChIKey: WOZYXUCWIFJOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-N-methyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-methyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(cyclopropylmethyl)-N-methyl-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5566323
• LogD (pH = 7.4): -0.19734497
• Log P: 2.8801148
• 摩尔折射率: 116.5923 cm^3
• 极化性: 45.499176 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.85
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7