4-ethyl-3-{[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 759425
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1(c(n[nH]c1=O)CC1CCN(CC2COCC2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C15H26N4O2/c1-2-19-14(16-17-15(19)20)9-12-3-6-18(7-4-12)10-13-5-8-21-11-13/h12-13H,2-11H2,1H3,(H,17,20)
• InChIKey: GEGPTLRHFDVJJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{[1-(tetrahydrofuran-3-ylmethyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.631504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7443726
• LogD (pH = 7.4): -1.826834
• Log P: 0.31506193
• 摩尔折射率: 81.706 cm^3
• 极化性: 31.479631 Å^3
• 极化表面积: 57.17 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: 1
• Log P: 0.91
• LOG S: -2.12
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5