4-ethyl-1-(4-hydroxybutyl)-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 472741
• 分子式: C13H24N4O2
• 平均质量: 268.35526
• 单一同位素质量: 268.18992603
• SMILES: n1(c(nn(c1=O)CCCCO)C1CNCCC1)CC
• Canonical SMILES: OCCCCn1nc(n(c1=O)CC)C1CCCNC1
• InChI: InChI=1S/C13H24N4O2/c1-2-16-12(11-6-5-7-14-10-11)15-17(13(16)19)8-3-4-9-18/h11,14,18H,2-10H2,1H3
• InChIKey: TWQGOLNQSSHLHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-(4-hydroxybutyl)-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-(4-hydroxybutyl)-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.972443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7446094
• LogD (pH = 7.4): -1.49344
• Log P: 0.39100742
• 摩尔折射率: 73.7875 cm^3
• 极化性: 28.457766 Å^3
• 极化表面积: 68.17 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: 4
• 质子供体: 2
• Log P: -1.34
• LOG S: -1.32
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6