2-(1-propylpiperidin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 4981
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1([nH]c2c(n1)cccc2C(=O)N)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)c1nc2c([nH]1)c(ccc2)C(=O)N
• InChI: InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)
• InChIKey: KXSIHXHEHABEJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-propylpiperidin-4-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-(1-propylpiperidin-4-yl)-3H-1,3-benzodiazole-4-carboxamide
• 别名: trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpiperidinium

登记号

• PubChem SID: 99443801; 160968413
• PubChem CID: 9925908

理论计算性质

JChem

• Acid pKa: 9.945488
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8977451
• LogD (pH = 7.4): -0.5684768
• Log P: 1.2407533
• 摩尔折射率: 83.4865 cm^3
• 极化性: 32.939938 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.02
• LOG S: -2.93
• 溶解度: 3.39e-01 g/l

详细说明

DrugBank - DB07330

Drug information: experimental