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

• ChemBase编号: 628478
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(n(ccn1)C)CN1CCC(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C24H28N4O2/c1-27-15-12-25-23(27)17-28-13-10-18(11-14-28)24(29)26-22-9-4-3-8-21(22)19-6-5-7-20(16-19)30-2/h3-9,12,15-16,18H,10-11,13-14,17H2,1-2H3,(H,26,29)
• InChIKey: VRAVVGZHBQCPOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5113117
• LogD (pH = 7.4): 2.8852358
• Log P: 3.0899818
• 摩尔折射率: 120.0378 cm^3
• 极化性: 46.869274 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: 1.66
• LOG S: -4.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5