N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 539643
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(c2c(NC(=O)c3ncc[nH]3)cc(C(=O)N)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)c1ncc[nH]1)C(=O)N
• InChI: InChI=1S/C17H21N5O2/c1-11-3-2-8-22(10-11)14-5-4-12(15(18)23)9-13(14)21-17(24)16-19-6-7-20-16/h4-7,9,11H,2-3,8,10H2,1H3,(H2,18,23)(H,19,20)(H,21,24)
• InChIKey: AVZKLABJIUMRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-1H-imidazole-2-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-(3-methylpiperidin-1-yl)phenyl]-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.359365
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4955281
• LogD (pH = 7.4): 1.4936286
• Log P: 1.4982285
• 摩尔折射率: 94.1441 cm^3
• 极化性: 34.07792 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.15
• LOG S: -3.42
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4