N-ethyl-4-[5-(2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 722336
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(n(cnc1c1ccccc1)C1CCN(C(=O)NCC)CC1)c1c(C)cccc1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)n1cnc(c1c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-3-25-24(29)27-15-13-20(14-16-27)28-17-26-22(19-10-5-4-6-11-19)23(28)21-12-8-7-9-18(21)2/h4-12,17,20H,3,13-16H2,1-2H3,(H,25,29)
• InChIKey: IMTNRAWSHJBOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[5-(2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-[5-(2-methylphenyl)-4-phenylimidazol-1-yl]piperidine-1-carboxamide
• 别名: N-ethyl-4-[5-(2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.363019
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4546964
• LogD (pH = 7.4): 3.6885445
• Log P: 3.6928144
• 摩尔折射率: 116.7729 cm^3
• 极化性: 47.23956 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.18
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4