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

• ChemBase编号: 329359
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: C(=O)(N1CC(C(=O)c2c(ccc(c2)F)OC)CCC1)Nc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)Nc1ccc(cc1)F)F
• InChI: InChI=1S/C20H20F2N2O3/c1-27-18-9-6-15(22)11-17(18)19(25)13-3-2-10-24(12-13)20(26)23-16-7-4-14(21)5-8-16/h4-9,11,13H,2-3,10,12H2,1H3,(H,23,26)
• InChIKey: COAWXGINSXXUNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.707878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4357526
• LogD (pH = 7.4): 3.4357524
• Log P: 3.4357526
• 摩尔折射率: 98.3321 cm^3
• 极化性: 36.394955 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: 3.85
• LOG S: -5.41
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3