1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(2-methylphenyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 448233
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3c(C)cccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCc1ccccc1C
• InChI: InChI=1S/C24H35N3O2/c1-18-5-2-3-6-19(18)10-13-25-23(28)21-7-4-14-27(17-21)22-11-15-26(16-12-22)24(29)20-8-9-20/h2-3,5-6,20-22H,4,7-17H2,1H3,(H,25,28)
• InChIKey: PKOGAOWOSKWZTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(2-methylphenyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(2-methylphenyl)ethyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[2-(2-methylphenyl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.883583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.99301267
• LogD (pH = 7.4): 0.28009936
• Log P: 2.3959734
• 摩尔折射率: 116.4652 cm^3
• 极化性: 45.1569 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.59
• LOG S: -4.31
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6