1-cyclopropyl-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 507947
• 分子式: C17H18F4N2O2
• 平均质量: 358.3306328
• 单一同位素质量: 358.13044071
• SMILES: N1(CC(C(=O)NCc2cc(C(F)(F)F)ccc2F)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C17H18F4N2O2/c18-14-5-2-12(17(19,20)21)7-11(14)8-22-16(25)10-1-6-15(24)23(9-10)13-3-4-13/h2,5,7,10,13H,1,3-4,6,8-9H2,(H,22,25)
• InChIKey: VWVFEVCOBKJLCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[2-fluoro-5-(trifluoromethyl)benzyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.198758
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0946088
• LogD (pH = 7.4): 2.0946083
• Log P: 2.094609
• 摩尔折射率: 82.5743 cm^3
• 极化性: 30.667637 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.73
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4