2-(1H-imidazol-1-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide

• ChemBase编号: 601975
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1cn(cc1)CC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)Cn1cncc1)C
• InChI: InChI=1S/C21H30N4O/c1-17(2)12-18-5-7-19(8-6-18)13-24-10-3-4-20(14-24)23-21(26)15-25-11-9-22-16-25/h5-9,11,16-17,20H,3-4,10,12-15H2,1-2H3,(H,23,26)
• InChIKey: XJJHPQMHSQKZPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17733152
• LogD (pH = 7.4): 2.0568109
• Log P: 2.8714287
• 摩尔折射率: 105.3477 cm^3
• 极化性: 40.766113 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -3.54
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6