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

• ChemBase编号: 645660
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(n(c(nc1)C)C)CN1CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1cnc(n1C)C
• InChI: InChI=1S/C25H30N4O2/c1-18-26-15-23(28(18)2)17-29-13-5-7-21(16-29)25(30)27-22-11-9-19(10-12-22)20-6-4-8-24(14-20)31-3/h4,6,8-12,14-15,21H,5,7,13,16-17H2,1-3H3,(H,27,30)
• InChIKey: VHQBZODDZCAPDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.403155
• LogD (pH = 7.4): 2.3330631
• Log P: 3.2157886
• 摩尔折射率: 124.875 cm^3
• 极化性: 48.630707 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.96
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5