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

• ChemBase编号: 519690
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CC1OCCOC1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)CC1COCCO1
• InChI: InChI=1S/C15H26N4O3/c1-2-18-14(9-12-3-5-16-6-4-12)17-19(15(18)20)10-13-11-21-7-8-22-13/h12-13,16H,2-11H2,1H3
• InChIKey: CHXNKDKTFFKTBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.900791
• LogD (pH = 7.4): -2.4437985
• Log P: 0.33077216
• 摩尔折射率: 82.5025 cm^3
• 极化性: 32.200016 Å^3
• 极化表面积: 66.4 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.8
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5