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

• ChemBase编号: 789940
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: n1(c(=O)n(nc1C1CCN(CC2CC(OCC2)(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H32N4O2/c1-5-22-16(19-20(4)17(22)23)15-6-9-21(10-7-15)13-14-8-11-24-18(2,3)12-14/h14-15H,5-13H2,1-4H3
• InChIKey: GCOAKHCNGIQSKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]piperidin-4-yl}-4-ethyl-2-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): -1.6061805
• LogD (pH = 7.4): -0.663919
• Log P: 1.849866
• 摩尔折射率: 95.7844 cm^3
• 极化性: 36.992283 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: 0.58
• LOG S: -2.15
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 4