N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 345683
• 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)Nc2nc(n(n2)C)CC)CC1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H23N7O2/c1-3-15-20-16(22-23(15)2)21-17(26)24-10-8-12(9-11-24)25-14-7-5-4-6-13(14)19-18(25)27/h4-7,12H,3,8-11H2,1-2H3,(H,19,27)(H,21,22,26)
• InChIKey: XYZBLGOFXLDRQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-4-(2-oxo-3H-1,3-benzodiazol-1-yl)piperidine-1-carboxamide
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.626561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5955346
• LogD (pH = 7.4): 1.5955107
• Log P: 1.5955352
• 摩尔折射率: 115.0559 cm^3
• 极化性: 37.36555 Å^3
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.23
• 极化表面积: 100.84 Å^2
• 可自由旋转的化学键: 3