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

• ChemBase编号: 844254
• 分子式: C21H22ClFN2O4
• 平均质量: 420.8617832
• 单一同位素质量: 420.12521309
• SMILES: C(=O)(N1CC(C(=O)c2c(ccc(c2)F)OC)CCC1)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)C(=O)c1cc(F)ccc1OC)Cl
• InChI: InChI=1S/C21H22ClFN2O4/c1-28-18-8-6-15(23)11-16(18)20(26)13-4-3-9-25(12-13)21(27)24-17-10-14(22)5-7-19(17)29-2/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,24,27)
• InChIKey: VHRVMYAMWCBKEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.70184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7394238
• LogD (pH = 7.4): 3.7394035
• Log P: 3.739424
• 摩尔折射率: 109.3837 cm^3
• 极化性: 41.12212 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.69
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3