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

• ChemBase编号: 466402
• 分子式: C21H26F4N2O2
• 平均质量: 414.4369528
• 单一同位素质量: 414.19304096
• SMILES: N1(CC(C(=O)NCc2cc(C(F)(F)F)ccc2F)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C21H26F4N2O2/c22-18-9-8-16(21(23,24)25)11-15(18)12-26-20(29)14-7-10-19(28)27(13-14)17-5-3-1-2-4-6-17/h8-9,11,14,17H,1-7,10,12-13H2,(H,26,29)
• InChIKey: OMGIZWUXUWLWJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.506932
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8728833
• LogD (pH = 7.4): 3.8728833
• Log P: 3.8728836
• 摩尔折射率: 100.9783 cm^3
• 极化性: 37.904488 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: 4.49
• LOG S: -5.48
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4