1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 377087
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1([nH]c(nc1C)CC)CN1CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC)C
• InChI: InChI=1S/C26H32N4O2/c1-4-25-27-18(2)24(29-25)17-30-14-6-8-21(16-30)26(31)28-22-12-10-19(11-13-22)20-7-5-9-23(15-20)32-3/h5,7,9-13,15,21H,4,6,8,14,16-17H2,1-3H3,(H,27,29)(H,28,31)
• InChIKey: MQWTZHIUDRPNSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-(3'-methoxy-4-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.812895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7249759
• LogD (pH = 7.4): 2.9129555
• Log P: 3.8240185
• 摩尔折射率: 129.1967 cm^3
• 极化性: 50.48081 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.49
• LOG S: -5.53
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5