1-ethyl-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidine-2-carboxamide

• ChemBase编号: 494735
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C(Oc1cc(CNC(=O)C2N(CC)CCCC2)ccc1)(F)(F)F
• Canonical SMILES: CCN1CCCCC1C(=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-2-21-9-4-3-8-14(21)15(22)20-11-12-6-5-7-13(10-12)23-16(17,18)19/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,20,22)
• InChIKey: LVDJLDLSMBHXMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidine-2-carboxamide
• IUPAC传统名: 1-ethyl-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidine-2-carboxamide
• 别名: 1-ethyl-N-[3-(trifluoromethoxy)benzyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.648888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2050759
• LogD (pH = 7.4): 2.9676902
• Log P: 3.6596012
• 摩尔折射率: 77.1104 cm^3
• 极化性: 30.689405 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.13
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6