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

• ChemBase编号: 786246
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1(c(=O)n(nc1C1CCN(CC2COCC2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C15H26N4O2/c1-3-19-14(16-17(2)15(19)20)13-4-7-18(8-5-13)10-12-6-9-21-11-12/h12-13H,3-11H2,1-2H3
• InChIKey: QMYCIXLYFTZVTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6655774
• LogD (pH = 7.4): -1.4886163
• Log P: 0.7497024
• 摩尔折射率: 82.0276 cm^3
• 极化性: 31.479631 Å^3
• 极化表面积: 48.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.89
• LOG S: -1.9
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 4