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

• ChemBase编号: 334519
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: C(Oc1c(CNC(=O)C2N(C)CCCC2)cccc1)(F)(F)F
• Canonical SMILES: CN1CCCCC1C(=O)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c1-20-9-5-4-7-12(20)14(21)19-10-11-6-2-3-8-13(11)22-15(16,17)18/h2-3,6,8,12H,4-5,7,9-10H2,1H3,(H,19,21)
• InChIKey: RZJYOEIPCAKLJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.562414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1798491
• LogD (pH = 7.4): 2.8667157
• Log P: 3.3027933
• 摩尔折射率: 72.3618 cm^3
• 极化性: 28.873276 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: 2.42
• LOG S: -3.57
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5