propan-2-yl 4-[2-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)ethyl]piperidine-1-carboxylate

• ChemBase编号: 671434
• 分子式: C20H27F3N2O3
• 平均质量: 400.4351896
• 单一同位素质量: 400.19737739
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cc(C(F)(F)F)ccc1)OC(C)C
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)OC(C)C
• InChI: InChI=1S/C20H27F3N2O3/c1-14(2)28-19(27)25-10-8-15(9-11-25)6-7-18(26)24-13-16-4-3-5-17(12-16)20(21,22)23/h3-5,12,14-15H,6-11,13H2,1-2H3,(H,24,26)
• InChIKey: VNVKUUVMCWNEDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-[2-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)ethyl]piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-[2-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)ethyl]piperidine-1-carboxylate
• 别名: isopropyl 4-(3-oxo-3-{[3-(trifluoromethyl)benzyl]amino}propyl)piperidine-1-carboxylate

理论计算性质

JChem

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.915422
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5350738
• LogD (pH = 7.4): 3.5350738
• Log P: 3.5350738
• 摩尔折射率: 99.9135 cm^3
• 极化性: 37.75198 Å^3

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.48