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

• ChemBase编号: 354423
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2(C)CCCCC2)CC1)C(O)(C)C
• Canonical SMILES: O=C(C1(C)CCCCC1)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C18H30N4O2/c1-17(2,24)15-13-22(20-19-15)14-7-11-21(12-8-14)16(23)18(3)9-5-4-6-10-18/h13-14,24H,4-12H2,1-3H3
• InChIKey: FCLASGYJLMMTIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.691056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2590933
• LogD (pH = 7.4): 2.259099
• Log P: 2.2590992
• 摩尔折射率: 104.2448 cm^3
• 极化性: 36.103504 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: 0.35
• LOG S: -3.25
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3