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

• ChemBase编号: 819770
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1(c(=O)n(nc1CCCC)CC(=O)N1CC(O)CCC1)CCc1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1CCc1ccccc1)CC(=O)N1CCCC(C1)O
• InChI: InChI=1S/C21H30N4O3/c1-2-3-11-19-22-25(16-20(27)23-13-7-10-18(26)15-23)21(28)24(19)14-12-17-8-5-4-6-9-17/h4-6,8-9,18,26H,2-3,7,10-16H2,1H3
• InChIKey: UUHLNPIGRMIJBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.785766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3841565
• LogD (pH = 7.4): 2.3841565
• Log P: 2.3841565
• 摩尔折射率: 107.3592 cm^3
• 极化性: 41.407337 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.74
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 8