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

• ChemBase编号: 356182
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: N1(Cc2c(OC(F)(F)F)cccc2)C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c1-19-14(21)12-7-4-5-9-20(12)10-11-6-2-3-8-13(11)22-15(16,17)18/h2-3,6,8,12H,4-5,7,9-10H2,1H3,(H,19,21)
• InChIKey: WZYOJDDEOIKSFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.859634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5749571
• LogD (pH = 7.4): 3.2796407
• Log P: 3.3027933
• 摩尔折射率: 72.3618 cm^3
• 极化性: 28.8733 Å^3
• 极化表面积: 41.57 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: 2.1
• LOG S: -3.3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5