1-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}piperidine-2-carboxamide

• ChemBase编号: 581185
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c(nc([nH]1)CNC(=O)C1N(C)CCCC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)C1CCCCN1C
• InChI: InChI=1S/C23H27N5O/c1-16-9-11-17(12-10-16)21-22(18-7-3-5-13-24-18)27-20(26-21)15-25-23(29)19-8-4-6-14-28(19)2/h3,5,7,9-13,19H,4,6,8,14-15H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: GSJJZSVYPVJBNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}piperidine-2-carboxamide
• IUPAC传统名: 1-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}piperidine-2-carboxamide
• 别名: 1-methyl-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.0831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0722204
• LogD (pH = 7.4): 2.7387466
• Log P: 3.1082797
• 摩尔折射率: 113.8635 cm^3
• 极化性: 46.717083 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.94
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5