1-methyl-3-(1-methylpiperidin-3-yl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 567810
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1(c(nn(c1=O)C)C1CN(CCC1)C)c1ccccc1
• Canonical SMILES: CN1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C15H20N4O/c1-17-10-6-7-12(11-17)14-16-18(2)15(20)19(14)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3
• InChIKey: DSSQIKPALBILRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(1-methylpiperidin-3-yl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-5-(1-methylpiperidin-3-yl)-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-5-(1-methylpiperidin-3-yl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.26610604
• LogD (pH = 7.4): 1.8727529
• Log P: 2.1879854
• 摩尔折射率: 78.3089 cm^3
• 极化性: 30.024405 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.51
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 2