ethyl 1-(1H-indol-3-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 865431
• 分子式: C25H27F3N2O2
• 平均质量: 444.4892896
• 单一同位素质量: 444.20246277
• SMILES: c1(c[nH]c2c1cccc2)CN1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c[nH]c2c1cccc2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H27F3N2O2/c1-2-32-23(31)24(15-18-6-5-7-20(14-18)25(26,27)28)10-12-30(13-11-24)17-19-16-29-22-9-4-3-8-21(19)22/h3-9,14,16,29H,2,10-13,15,17H2,1H3
• InChIKey: HAVDQUGPQJCHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-indol-3-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1H-indol-3-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.973127
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5341623
• LogD (pH = 7.4): 4.220096
• Log P: 5.601453
• 摩尔折射率: 118.7575 cm^3
• 极化性: 46.007343 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.52
• LOG S: -6.39
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5