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

• ChemBase编号: 744279
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2cc3c(non3)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2ccc3c(c2)non3)nn(c1=O)C
• InChI: InChI=1S/C18H24N6O2/c1-3-24-17(19-22(2)18(24)25)11-13-6-8-23(9-7-13)12-14-4-5-15-16(10-14)21-26-20-15/h4-5,10,13H,3,6-9,11-12H2,1-2H3
• InChIKey: DDIKIBNOLLOFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]methyl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]methyl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9742003
• LogD (pH = 7.4): 0.75245255
• Log P: 1.9940248
• 摩尔折射率: 98.6984 cm^3
• 极化性: 38.21254 Å^3
• 极化表面积: 78.07 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: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.36
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 5