ethyl 3-benzyl-1-{[2-(trifluoromethyl)phenyl]carbamoyl}piperidine-3-carboxylate

• ChemBase编号: 639202
• 分子式: C23H25F3N2O3
• 平均质量: 434.4514096
• 单一同位素质量: 434.18172733
• SMILES: C1(CN(C(=O)Nc2c(C(F)(F)F)cccc2)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1ccccc1C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C23H25F3N2O3/c1-2-31-20(29)22(15-17-9-4-3-5-10-17)13-8-14-28(16-22)21(30)27-19-12-7-6-11-18(19)23(24,25)26/h3-7,9-12H,2,8,13-16H2,1H3,(H,27,30)
• InChIKey: OHRJDTRHYGERON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-{[2-(trifluoromethyl)phenyl]carbamoyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-{[2-(trifluoromethyl)phenyl]carbamoyl}piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-({[2-(trifluoromethyl)phenyl]amino}carbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.149265
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0687184
• LogD (pH = 7.4): 5.068711
• Log P: 5.0687184
• 摩尔折射率: 112.3074 cm^3
• 极化性: 41.749805 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.83
• LOG S: -7.08
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4