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

• ChemBase编号: 794610
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CNC(=O)c2ccccc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C19H25N5O3/c1-3-24-17(21-22(2)19(24)27)14-9-11-23(12-10-14)16(25)13-20-18(26)15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,20,26)
• InChIKey: VVAQWYBDKHGLNC-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)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)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)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): 0.70671296
• LogD (pH = 7.4): 0.706713
• Log P: 0.706713
• 摩尔折射率: 101.1791 cm^3
• 极化性: 38.130085 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.62
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 5