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

• ChemBase编号: 759649
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CC(=O)Nc2ccc(cc2)OC)CC1)CC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C19H25N5O4/c1-3-24-18(21-22-19(24)27)13-8-10-23(11-9-13)17(26)12-16(25)20-14-4-6-15(28-2)7-5-14/h4-7,13H,3,8-12H2,1-2H3,(H,20,25)(H,22,27)
• InChIKey: PWIVWWHPLMOLNI-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)piperidin-1-yl]-N-(4-methoxyphenyl)-3-oxopropanamide
• IUPAC传统名: 3-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-methoxyphenyl)-3-oxopropanamide
• 别名: 3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-methoxyphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 10.508763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9030009
• LogD (pH = 7.4): 0.90269226
• Log P: 0.9030048
• 摩尔折射率: 103.893 cm^3
• 极化性: 39.039257 Å^3
• 极化表面积: 103.34 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: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.86
• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 6