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

• ChemBase编号: 504661
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)CC(=O)Nc2cc(ccc2)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)CC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C20H27N5O3/c1-3-25-17(22-23-20(25)28)12-15-7-9-24(10-8-15)19(27)13-18(26)21-16-6-4-5-14(2)11-16/h4-6,11,15H,3,7-10,12-13H2,1-2H3,(H,21,26)(H,23,28)
• InChIKey: XXDXFBYHBBACIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.516613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7626951
• LogD (pH = 7.4): 1.762392
• Log P: 1.762699
• 摩尔折射率: 107.0461 cm^3
• 极化性: 40.08941 Å^3
• 极化表面积: 94.11 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: 2
• Log P: 1.93
• LOG S: -3.66
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 6