1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one

• ChemBase编号: 596053
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1c(n[nH]c1CC(=O)N1C[C@@H]([C@](CC1)(O)C)O)c1ccncc1
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)Cc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C15H19N5O3/c1-15(23)4-7-20(9-11(15)21)13(22)8-12-17-14(19-18-12)10-2-5-16-6-3-10/h2-3,5-6,11,21,23H,4,7-9H2,1H3,(H,17,18,19)/t11-,15-/m0/s1
• InChIKey: OXEPSDDYOJKOFM-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethanone
• 别名: (3S*,4S*)-4-methyl-1-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 8.090748
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.73139536
• LogD (pH = 7.4): -0.8072302
• Log P: -0.7291343
• 摩尔折射率: 94.0337 cm^3
• 极化性: 32.131634 Å^3
• 极化表面积: 115.23 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: 6
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.32
• 极化表面积: 115.23 Å^2
• 可自由旋转的化学键: 3