1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(oxane-4-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 445055
• 分子式: C19H33N5O3
• 平均质量: 379.49702
• 单一同位素质量: 379.25833994
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)C2CCOCC2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)C(=O)C1CCOCC1
• InChI: InChI=1S/C19H33N5O3/c1-4-23-17(20-24(19(23)26)11-10-21(2)3)16-6-5-9-22(14-16)18(25)15-7-12-27-13-8-15/h15-16H,4-14H2,1-3H3
• InChIKey: BZGPIXQCHGBHON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(oxane-4-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(oxane-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9547112
• LogD (pH = 7.4): -0.18639643
• Log P: 0.5533796
• 摩尔折射率: 104.3209 cm^3
• 极化性: 40.07367 Å^3
• 极化表面积: 68.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.12
• LOG S: -2.32
• 极化表面积: 72.6 Å^2
• 可自由旋转的化学键: 6