1-[3-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 650453
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(n(nc(n1)C)C1CCCCC1)C1CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1nc(nn1C1CCCCC1)C
• InChI: InChI=1S/C17H28N4O2/c1-13-18-17(21(19-13)15-8-4-3-5-9-15)14-7-6-10-20(11-14)16(22)12-23-2/h14-15H,3-12H2,1-2H3
• InChIKey: KLBLPAYHXJNWOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[3-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone
• 别名: 3-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)-1-(methoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.83055
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7432295
• LogD (pH = 7.4): 1.7432921
• Log P: 1.7432929
• 摩尔折射率: 100.5117 cm^3
• 极化性: 34.180416 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.9
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4