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

• ChemBase编号: 636784
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)C2OCCNC2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)C2CNCCO2)nn(c1=O)C
• InChI: InChI=1S/C16H27N5O3/c1-3-21-14(18-19(2)16(21)23)10-12-4-7-20(8-5-12)15(22)13-11-17-6-9-24-13/h12-13,17H,3-11H2,1-2H3
• InChIKey: DYMGLLYNWBZXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{[1-(morpholine-2-carbonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{[1-(morpholine-2-carbonyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{[1-(morpholin-2-ylcarbonyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 17.992357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5450037
• LogD (pH = 7.4): -0.848611
• Log P: -0.3516703
• 摩尔折射率: 89.2343 cm^3
• 极化性: 34.574802 Å^3
• 极化表面积: 77.48 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: 5
• 质子供体: 1
• Log P: -2.3
• LOG S: -1.01
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 4