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

• ChemBase编号: 740895
• 分子式: C23H32FN3O2
• 平均质量: 401.5174832
• 单一同位素质量: 401.2478555
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3c(F)cccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCc1ccccc1F
• InChI: InChI=1S/C23H32FN3O2/c24-21-6-2-1-4-17(21)9-12-25-22(28)19-5-3-13-27(16-19)20-10-14-26(15-11-20)23(29)18-7-8-18/h1-2,4,6,18-20H,3,5,7-16H2,(H,25,28)
• InChIKey: BNDQJVOGHYQZFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.10484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3637321
• LogD (pH = 7.4): -0.090620026
• Log P: 2.025254
• 摩尔折射率: 111.6404 cm^3
• 极化性: 43.05424 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: 1.14
• LOG S: -3.77
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6