1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 368531
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: C1(C(=O)N(CCc2ccccc2)C)CN(C2CCN(C(=O)C3CC3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H35N3O2/c1-25(15-11-19-6-3-2-4-7-19)23(28)21-8-5-14-27(18-21)22-12-16-26(17-13-22)24(29)20-9-10-20/h2-4,6-7,20-22H,5,8-18H2,1H3
• InChIKey: BHACVWDOYIYDCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-methyl-N-(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): -1.2906721
• LogD (pH = 7.4): -0.043700743
• Log P: 2.106228
• 摩尔折射率: 116.3207 cm^3
• 极化性: 45.234653 Å^3
• 极化表面积: 43.86 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: 1.38
• LOG S: -3.7
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6