ethyl 1-[(3,5-dimethoxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 653851
• 分子式: C25H30F3NO4
• 平均质量: 465.5052096
• 单一同位素质量: 465.21269311
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(Cc3cc(cc(c3)OC)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cc(OC)cc(c1)OC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H30F3NO4/c1-4-33-23(30)24(16-18-6-5-7-20(12-18)25(26,27)28)8-10-29(11-9-24)17-19-13-21(31-2)15-22(14-19)32-3/h5-7,12-15H,4,8-11,16-17H2,1-3H3
• InChIKey: NMFCNGLXUZYSEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3,5-dimethoxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3,5-dimethoxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(3,5-dimethoxybenzyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9360433
• LogD (pH = 7.4): 4.6605725
• Log P: 5.1873484
• 摩尔折射率: 120.5974 cm^3
• 极化性: 45.936924 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.54
• LOG S: -5.16
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5