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

• ChemBase编号: 439237
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1c(c[nH]c1C)CN1CC(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C24H28N4O2/c1-17-25-14-20(26-17)16-28-13-5-6-19(15-28)24(29)27-23-8-4-3-7-22(23)18-9-11-21(30-2)12-10-18/h3-4,7-12,14,19H,5-6,13,15-16H2,1-2H3,(H,25,26)(H,27,29)
• InChIKey: KFEVVEDGULOEOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.086168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9349042
• LogD (pH = 7.4): 2.5462155
• Log P: 3.1535833
• 摩尔折射率: 119.5786 cm^3
• 极化性: 46.869205 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.43
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5