N-(2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)benzamide

• ChemBase编号: 754966
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)CNC(=O)c2ccccc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)CNC(=O)c2ccccc2)nn(c1=O)C
• InChI: InChI=1S/C20H27N5O3/c1-3-25-17(22-23(2)20(25)28)13-15-9-11-24(12-10-15)18(26)14-21-19(27)16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3,(H,21,27)
• InChIKey: VRVJFTNJAOQBAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)benzamide
• IUPAC传统名: N-(2-{4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)benzamide
• 别名: N-(2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.949802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89531446
• LogD (pH = 7.4): 0.8953145
• Log P: 0.8953145
• 摩尔折射率: 105.7542 cm^3
• 极化性: 39.963776 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.77
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 6