4-benzyl-3-butyl-1-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 595666
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(=O)n(nc1CCCC)CC(=O)N1CC(O)CCC1)Cc1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1Cc1ccccc1)CC(=O)N1CCCC(C1)O
• InChI: InChI=1S/C20H28N4O3/c1-2-3-11-18-21-24(15-19(26)22-12-7-10-17(25)14-22)20(27)23(18)13-16-8-5-4-6-9-16/h4-6,8-9,17,25H,2-3,7,10-15H2,1H3
• InChIKey: ARJZPPSUTUTSNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-butyl-1-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-butyl-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-butyl-2-[2-(3-hydroxy-1-piperidinyl)-2-oxoethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 14.785765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0954955
• LogD (pH = 7.4): 2.0954952
• Log P: 2.0954955
• 摩尔折射率: 102.6042 cm^3
• 极化性: 39.56801 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.29
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 7