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

• ChemBase编号: 861183
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1(c(nnc1CO)C1CCN(C(=O)[C@@H](C2CCCCC2)O)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)C(=O)[C@@H](C1CCCCC1)O
• InChI: InChI=1S/C17H28N4O3/c1-20-14(11-22)18-19-16(20)13-7-9-21(10-8-13)17(24)15(23)12-5-3-2-4-6-12/h12-13,15,22-23H,2-11H2,1H3/t15-/m1/s1
• InChIKey: OKMSONJIHVLMMQ-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.871299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23064893
• LogD (pH = 7.4): -0.23060872
• Log P: -0.23060672
• 摩尔折射率: 91.8993 cm^3
• 极化性: 34.84357 Å^3
• 极化表面积: 91.48 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: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.05
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 4