3-[1-(2-hydroxyacetyl)piperidin-3-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 768881
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CO)CCC1)c1ccccc1
• Canonical SMILES: OCC(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C16H20N4O3/c1-18-16(23)20(13-7-3-2-4-8-13)15(17-18)12-6-5-9-19(10-12)14(22)11-21/h2-4,7-8,12,21H,5-6,9-11H2,1H3
• InChIKey: VFQSVIDGOMPJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-hydroxyacetyl)piperidin-3-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2-hydroxyacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-(1-glycoloylpiperidin-3-yl)-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 13.632647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59763175
• LogD (pH = 7.4): 0.5976315
• Log P: 0.59763175
• 摩尔折射率: 84.2823 cm^3
• 极化性: 32.214447 Å^3
• 极化表面积: 76.45 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: 4
• 质子供体: 1
• Log P: -1.01
• LOG S: -1.96
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 3