4-hydroxy-1-methyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 738059
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C(c1c(C(NC(=O)C2(CCN(CC2)C)O)C)cccc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NC(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C16H21F3N2O2/c1-11(12-5-3-4-6-13(12)16(17,18)19)20-14(22)15(23)7-9-21(2)10-8-15/h3-6,11,23H,7-10H2,1-2H3,(H,20,22)
• InChIKey: FKLPZKRHNFIFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-methyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 4-hydroxy-1-methyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}piperidine-4-carboxamide
• 别名: 4-hydroxy-1-methyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.953625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.118667
• LogD (pH = 7.4): 0.6489248
• Log P: 1.6499896
• 摩尔折射率: 81.5608 cm^3
• 极化性: 30.619186 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.62
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4