N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1H-imidazole-5-carboxamide

• ChemBase编号: 828369
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(C(=O)NC2CN(Cc3ccc(CC(C)C)cc3)CCC2)[nH]cnc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)c1cnc[nH]1)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)10-16-5-7-17(8-6-16)12-24-9-3-4-18(13-24)23-20(25)19-11-21-14-22-19/h5-8,11,14-15,18H,3-4,9-10,12-13H2,1-2H3,(H,21,22)(H,23,25)
• InChIKey: NRIJMCKHSDBMHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1H-imidazole-5-carboxamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3H-imidazole-4-carboxamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.495625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3057727
• LogD (pH = 7.4): 2.1291964
• Log P: 2.6058147
• 摩尔折射率: 101.5001 cm^3
• 极化性: 38.71071 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 4.47
• LOG S: -3.89
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5