N-(3,5-dimethylphenyl)-4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide

• ChemBase编号: 738005
• 分子式: C23H27F3N2O2
• 平均质量: 420.4678896
• 单一同位素质量: 420.20246277
• SMILES: C(=O)(N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO)Nc1cc(cc(c1)C)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1cc(C)cc(c1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H27F3N2O2/c1-16-11-17(2)13-19(12-16)27-21(30)28-9-7-22(15-29,8-10-28)14-18-5-3-4-6-20(18)23(24,25)26/h3-6,11-13,29H,7-10,14-15H2,1-2H3,(H,27,30)
• InChIKey: WLIXUDIJQPMCOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide
• 别名: N-(3,5-dimethylphenyl)-4-(hydroxymethyl)-4-[2-(trifluoromethyl)benzyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.426397
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.964488
• LogD (pH = 7.4): 4.9644876
• Log P: 4.964488
• 摩尔折射率: 113.0836 cm^3
• 极化性: 41.32988 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 4.2
• LOG S: -6.17
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4