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

• ChemBase编号: 385097
• 分子式: C21H30F3NO3
• 平均质量: 401.4630096
• 单一同位素质量: 401.21777849
• SMILES: C(c1cc(CC(N2CCC(C(=O)OCC)(CC2)CCOC)C)ccc1)(F)(F)F
• Canonical SMILES: COCCC1(CCN(CC1)C(Cc1cccc(c1)C(F)(F)F)C)C(=O)OCC
• InChI: InChI=1S/C21H30F3NO3/c1-4-28-19(26)20(10-13-27-3)8-11-25(12-9-20)16(2)14-17-6-5-7-18(15-17)21(22,23)24/h5-7,15-16H,4,8-14H2,1-3H3
• InChIKey: FOIAGZJGJOYZDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-{1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2920719
• LogD (pH = 7.4): 3.0117745
• Log P: 4.280571
• 摩尔折射率: 103.4297 cm^3
• 极化性: 39.31277 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.18
• LOG S: -3.73
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6