ethyl 4-benzyl-1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 845969
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(C(=O)OCC)(Cc2ccccc2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)(Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C23H33N3O2/c1-3-5-11-21-24-17-20(25-21)18-26-14-12-23(13-15-26,22(27)28-4-2)16-19-9-7-6-8-10-19/h6-10,17H,3-5,11-16,18H2,1-2H3,(H,24,25)
• InChIKey: FJJUYDWLPHYCQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-benzyl-1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-benzyl-1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-benzyl-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.286648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.700345
• LogD (pH = 7.4): 4.084701
• Log P: 4.300582
• 摩尔折射率: 112.3995 cm^3
• 极化性: 44.005505 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.33
• LOG S: -4.44
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6