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

• ChemBase编号: 736081
• 分子式: C24H26F3N3O2
• 平均质量: 445.4773496
• 单一同位素质量: 445.19771175
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(C(=O)OCC)(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nc2c([nH]1)cccc2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O2/c1-2-32-22(31)23(15-17-7-3-4-8-18(17)24(25,26)27)11-13-30(14-12-23)16-21-28-19-9-5-6-10-20(19)29-21/h3-10H,2,11-16H2,1H3,(H,28,29)
• InChIKey: GXIGOHWENGWMRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5569801
• LogD (pH = 7.4): 4.7668476
• Log P: 4.8621154
• 摩尔折射率: 115.9085 cm^3
• 极化性: 45.149063 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: 4.95
• LOG S: -4.64
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5