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

• ChemBase编号: 622639
• 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(Cc3nc[nH]c3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c[nH]cn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O2/c1-2-28-18(27)19(11-15-4-3-5-16(10-15)20(21,22)23)6-8-26(9-7-19)13-17-12-24-14-25-17/h3-5,10,12,14H,2,6-9,11,13H2,1H3,(H,24,25)
• InChIKey: YXZFFTCLCMPRFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0659122
• LogD (pH = 7.4): 3.3070107
• Log P: 3.4656925
• 摩尔折射率: 100.1036 cm^3
• 极化性: 37.761772 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: -4.75
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5