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

• ChemBase编号: 744700
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(n(ccn1)C)CN1CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C24H28N4O2/c1-27-14-12-25-23(27)17-28-13-4-6-20(16-28)24(29)26-21-10-8-18(9-11-21)19-5-3-7-22(15-19)30-2/h3,5,7-12,14-15,20H,4,6,13,16-17H2,1-2H3,(H,26,29)
• InChIKey: MZZVNPBWTWSPEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4950402
• LogD (pH = 7.4): 2.9654553
• Log P: 3.2458892
• 摩尔折射率: 119.8838 cm^3
• 极化性: 46.865738 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: 3.49
• LOG S: -4.91
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5