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

• ChemBase编号: 733720
• 分子式: C16H21F3N2O3
• 平均质量: 346.3447496
• 单一同位素质量: 346.1504272
• SMILES: C(Oc1c(CCNC(=O)C2(CCN(CC2)C)O)cccc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O3/c1-21-10-7-15(23,8-11-21)14(22)20-9-6-12-4-2-3-5-13(12)24-16(17,18)19/h2-5,23H,6-11H2,1H3,(H,20,22)
• InChIKey: CHNMTDNSLJSZQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6688175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.69332343
• LogD (pH = 7.4): 1.0742822
• Log P: 2.0753388
• 摩尔折射率: 78.9936 cm^3
• 极化性: 31.384277 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.05
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6