4-ethyl-1-(2-hydroxyethyl)-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 744637
• 分子式: C12H22N4O2
• 平均质量: 254.32868
• 单一同位素质量: 254.17427596
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CCO)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)CCO
• InChI: InChI=1S/C12H22N4O2/c1-2-15-11(9-10-3-5-13-6-4-10)14-16(7-8-17)12(15)18/h10,13,17H,2-9H2,1H3
• InChIKey: MXATZKNREAJVHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.503046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.385184
• LogD (pH = 7.4): -2.9281917
• Log P: -0.15362097
• 摩尔折射率: 69.0066 cm^3
• 极化性: 26.623602 Å^3
• 极化表面积: 68.17 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: 2
• Log P: 0.004
• LOG S: -2.37
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5