N-(3-chloro-4-methylphenyl)-3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carboxamide

• ChemBase编号: 398343
• 分子式: C21H22ClFN2O3
• 平均质量: 404.8623832
• 单一同位素质量: 404.13029847
• SMILES: C(=O)(N1CC(C(=O)c2c(ccc(c2)F)OC)CCC1)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)Nc1ccc(c(c1)Cl)C)F
• InChI: InChI=1S/C21H22ClFN2O3/c1-13-5-7-16(11-18(13)22)24-21(27)25-9-3-4-14(12-25)20(26)17-10-15(23)6-8-19(17)28-2/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,24,27)
• InChIKey: KDLPYKUUWSRNTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methylphenyl)-3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methylphenyl)-3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carboxamide
• 别名: N-(3-chloro-4-methylphenyl)-3-(5-fluoro-2-methoxybenzoyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.477052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4105167
• LogD (pH = 7.4): 4.4105163
• Log P: 4.4105167
• 摩尔折射率: 107.9617 cm^3
• 极化性: 40.335125 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.21
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3