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

• ChemBase编号: 653970
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: n1(c(=O)n(nc1CC1CCN(CC2CC(OCC2)(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)CC2CCOC(C2)(C)C)nn(c1=O)C
• InChI: InChI=1S/C19H34N4O2/c1-5-23-17(20-21(4)18(23)24)12-15-6-9-22(10-7-15)14-16-8-11-25-19(2,3)13-16/h15-16H,5-14H2,1-4H3
• InChIKey: APKNLWHMORYLJL-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}methyl)-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}methyl)-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}methyl)-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): -1.438366
• LogD (pH = 7.4): -0.71359056
• Log P: 2.0384674
• 摩尔折射率: 100.3595 cm^3
• 极化性: 38.831417 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: 2.04
• LOG S: -3.49
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 5