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

• ChemBase编号: 317217
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: n1(c(nnc1C1CCN(C(=O)CO)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C16H27N5O3/c1-19-14(10-20-6-4-13(23)5-7-20)17-18-16(19)12-2-8-21(9-3-12)15(24)11-22/h12-13,22-23H,2-11H2,1H3
• InChIKey: AOAPBKHDFPWQSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6206665
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4747334
• LogD (pH = 7.4): -2.5708354
• Log P: -2.53004
• 摩尔折射率: 91.8601 cm^3
• 极化性: 34.542236 Å^3
• 极化表面积: 94.72 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: 6
• 质子供体: 2
• Log P: -1.75
• LOG S: -1.48
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 4