N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase编号: 376598
• 分子式: C15H18F4N2O2
• 平均质量: 334.3092328
• 单一同位素质量: 334.13044071
• SMILES: C(c1cc(cc(c1)CNC(=O)C1(CCN(CC1)C)O)F)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C15H18F4N2O2/c1-21-4-2-14(23,3-5-21)13(22)20-9-10-6-11(15(17,18)19)8-12(16)7-10/h6-8,23H,2-5,9H2,1H3,(H,20,22)
• InChIKey: GDOPOFVCCWJBCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-4-hydroxy-1-methylpiperidine-4-carboxamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.748135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3925364
• LogD (pH = 7.4): 0.3750459
• Log P: 1.3761165
• 摩尔折射率: 77.3584 cm^3
• 极化性: 28.62962 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: 0.74
• LOG S: -2.27
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4