1-ethyl-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-2-carboxamide

• ChemBase编号: 356679
• 分子式: C16H20F4N2O
• 平均质量: 332.3364128
• 单一同位素质量: 332.15117615
• SMILES: C(c1cc(c(cc1)F)CNC(=O)C1N(CC)CCCC1)(F)(F)F
• Canonical SMILES: CCN1CCCCC1C(=O)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C16H20F4N2O/c1-2-22-8-4-3-5-14(22)15(23)21-10-11-9-12(16(18,19)20)6-7-13(11)17/h6-7,9,14H,2-5,8,10H2,1H3,(H,21,23)
• InChIKey: UPXZHGRYVMVADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-2-carboxamide
• IUPAC传统名: 1-ethyl-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-2-carboxamide
• 别名: 1-ethyl-N-[2-fluoro-5-(trifluoromethyl)benzyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.079037
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.96337247
• LogD (pH = 7.4): 2.6960468
• Log P: 3.2490401
• 摩尔折射率: 80.2302 cm^3
• 极化性: 29.73026 Å^3
• 极化表面积: 32.34 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: 2.74
• LOG S: -3.96
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5