3-(5-fluoro-2-methoxybenzoyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 340015
• 分子式: C21H20F4N2O3
• 平均质量: 424.3887128
• 单一同位素质量: 424.14100539
• SMILES: C(=O)(N1CC(C(=O)c2c(ccc(c2)F)OC)CCC1)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)Nc1ccccc1C(F)(F)F)F
• InChI: InChI=1S/C21H20F4N2O3/c1-30-18-9-8-14(22)11-15(18)19(28)13-5-4-10-27(12-13)20(29)26-17-7-3-2-6-16(17)21(23,24)25/h2-3,6-9,11,13H,4-5,10,12H2,1H3,(H,26,29)
• InChIKey: DNPAWSUFJXJNDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxybenzoyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(5-fluoro-2-methoxybenzoyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 3-(5-fluoro-2-methoxybenzoyl)-N-[2-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.150804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.170899
• LogD (pH = 7.4): 4.170892
• Log P: 4.170899
• 摩尔折射率: 104.0894 cm^3
• 极化性: 37.86607 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -6.06
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3