1-{1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase编号: 575995
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1nc(cn1C1CCN(C(=O)C2(C)CCCCC2)CC1)C(O)C
• Canonical SMILES: O=C(C1(C)CCCCC1)N1CCC(CC1)n1nnc(c1)C(O)C
• InChI: InChI=1S/C17H28N4O2/c1-13(22)15-12-21(19-18-15)14-6-10-20(11-7-14)16(23)17(2)8-4-3-5-9-17/h12-14,22H,3-11H2,1-2H3
• InChIKey: WHGWYBCSKPOJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC传统名: 1-{1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}ethanol
• 别名: 1-(1-{1-[(1-methylcyclohexyl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 13.81668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8263272
• LogD (pH = 7.4): 1.8263332
• Log P: 1.8263334
• 摩尔折射率: 99.5315 cm^3
• 极化性: 34.26704 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.8
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3