4-{1-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}pyridine

• ChemBase编号: 398391
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccncc1)CC1CN(C(=O)C2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cnc(c1c1ccncc1)c1ccccc1)C1CC1
• InChI: InChI=1S/C24H26N4O/c29-24(21-8-9-21)27-14-4-5-18(15-27)16-28-17-26-22(19-6-2-1-3-7-19)23(28)20-10-12-25-13-11-20/h1-3,6-7,10-13,17-18,21H,4-5,8-9,14-16H2
• InChIKey: AMEQDFHUGGBCQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}pyridine
• IUPAC传统名: 4-{3-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-5-phenylimidazol-4-yl}pyridine
• 别名: 4-(1-{[1-(cyclopropylcarbonyl)piperidin-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7093494
• LogD (pH = 7.4): 2.991819
• Log P: 2.9967358
• 摩尔折射率: 113.3712 cm^3
• 极化性: 46.37903 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.96
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5