4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-(1-propyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 790015
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)Nc2ncn(n2)CCC)CC1
• Canonical SMILES: CCCn1cnc(n1)NC(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H23N7O2/c1-2-9-24-12-19-16(22-24)21-17(26)23-10-7-13(8-11-23)25-15-6-4-3-5-14(15)20-18(25)27/h3-6,12-13H,2,7-11H2,1H3,(H,20,27)(H,21,22,26)
• InChIKey: DDWXTFUOJKEBOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-(1-propyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(2-oxo-3H-1,3-benzodiazol-1-yl)-N-(1-propyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: 4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-(1-propyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.620145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6512645
• LogD (pH = 7.4): 1.6512401
• Log P: 1.651265
• 摩尔折射率: 115.2609 cm^3
• 极化性: 37.44194 Å^3
• 极化表面积: 95.39 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.45
• 极化表面积: 100.84 Å^2
• 可自由旋转的化学键: 4