2-cyclohexyl-1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 747279
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)CC2CCCCC2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)CC1CCCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-22(2)14-17-20-21-19(23(17)3)16-10-7-11-24(13-16)18(25)12-15-8-5-4-6-9-15/h15-16H,4-14H2,1-3H3
• InChIKey: JFUSWNPUCFFEDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-cyclohexyl-1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: ({5-[1-(cyclohexylacetyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38950524
• LogD (pH = 7.4): 1.3759725
• Log P: 1.4271594
• 摩尔折射率: 102.0569 cm^3
• 极化性: 38.76403 Å^3
• 极化表面积: 54.26 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: 2.27
• LOG S: -3.67
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5