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

• ChemBase编号: 777975
• 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)NCCc3cc(F)ccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCc1cccc(c1)F
• InChI: InChI=1S/C23H32FN3O2/c24-20-5-1-3-17(15-20)8-11-25-22(28)19-4-2-12-27(16-19)21-9-13-26(14-10-21)23(29)18-6-7-18/h1,3,5,15,18-19,21H,2,4,6-14,16H2,(H,25,28)
• InChIKey: XFSQJJBPUNAIAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.89

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.104769
• 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: 43.05433 Å^3
• 极化表面积: 52.65 Å^2