ethyl 4-benzyl-1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 687487
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CCC(C(=O)OCC)(Cc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nccn1c1cccc(c1)C)Cc1ccccc1
• InChI: InChI=1S/C26H31N3O2/c1-3-31-25(30)26(19-22-9-5-4-6-10-22)12-15-28(16-13-26)20-24-27-14-17-29(24)23-11-7-8-21(2)18-23/h4-11,14,17-18H,3,12-13,15-16,19-20H2,1-2H3
• InChIKey: WCQJLBZQZALIAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.547868
• LogD (pH = 7.4): 4.8398724
• Log P: 4.9745946
• 摩尔折射率: 134.0139 cm^3
• 极化性: 48.779278 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 4.88
• LOG S: -4.05
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6