ethyl 1-(1H-imidazol-2-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 583924
• 分子式: C20H24F3N3O2
• 平均质量: 395.4186696
• 单一同位素质量: 395.18206168
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(Cc3ncc[nH]3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ncc[nH]1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O2/c1-2-28-18(27)19(13-15-4-3-5-16(12-15)20(21,22)23)6-10-26(11-7-19)14-17-24-8-9-25-17/h3-5,8-9,12H,2,6-7,10-11,13-14H2,1H3,(H,24,25)
• InChIKey: QSSOTPYGUVWNMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-imidazol-2-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1H-imidazol-2-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.618489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4140954
• LogD (pH = 7.4): 3.3863332
• Log P: 3.457387
• 摩尔折射率: 99.9528 cm^3
• 极化性: 37.762516 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.86
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5