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

• ChemBase编号: 621531
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1(c(=O)n(nc1CC1CCN(CC2COCC2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)CC2COCC2)nn(c1=O)C
• InChI: InChI=1S/C16H28N4O2/c1-3-20-15(17-18(2)16(20)21)10-13-4-7-19(8-5-13)11-14-6-9-22-12-14/h13-14H,3-12H2,1-2H3
• InChIKey: PTPGWTCEMTWUEE-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]methyl}-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]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5210505
• LogD (pH = 7.4): -1.606289
• Log P: 0.9383039
• 摩尔折射率: 86.6027 cm^3
• 极化性: 33.316277 Å^3
• 极化表面积: 48.38 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: 0
• Log P: -0.62
• LOG S: -2.23
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 5