4-[hydroxy(pyridin-2-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 617768
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O2/c20-19(21,22)14-5-1-2-6-15(14)24-18(27)25-11-8-13(9-12-25)17(26)16-7-3-4-10-23-16/h1-7,10,13,17,26H,8-9,11-12H2,(H,24,27)
• InChIKey: OQLAREYXSQLDMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.137089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7321362
• LogD (pH = 7.4): 2.7808323
• Log P: 2.7815006
• 摩尔折射率: 95.5859 cm^3
• 极化性: 35.2274 Å^3
• 极化表面积: 65.46 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: 2.11
• LOG S: -2.47
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4