N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 559578
• 分子式: C16H27N7O2
• 平均质量: 349.43128
• 单一同位素质量: 349.22262314
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CCN(CC(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)N1CCCCC1)Nc1nc(n(n1)C)C
• InChI: InChI=1S/C16H27N7O2/c1-13-17-15(19-20(13)2)18-16(25)23-10-8-21(9-11-23)12-14(24)22-6-4-3-5-7-22/h3-12H2,1-2H3,(H,18,19,25)
• InChIKey: NYXSOUSXVZVETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.647609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6930605
• LogD (pH = 7.4): -0.32368362
• Log P: -0.3161675
• 摩尔折射率: 107.7476 cm^3
• 极化性: 35.564323 Å^3
• 极化表面积: 86.6 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.44
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 3