1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 369153
• 分子式: C11H18N4O3S
• 平均质量: 286.35062
• 单一同位素质量: 286.10996146
• SMILES: n1(c(nnc1)SCC(=O)N1C[C@@H]([C@@](CC1)(O)C)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CSc1nncn1C
• InChI: InChI=1S/C11H18N4O3S/c1-11(18)3-4-15(5-8(11)16)9(17)6-19-10-13-12-7-14(10)2/h7-8,16,18H,3-6H2,1-2H3/t8-,11+/m0/s1
• InChIKey: ZHDKSIKPADOOMK-GZMMTYOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -0.62
• LOG S: -2.07
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.8542562
• LogD (pH = 7.4): -1.8541341
• Log P: -1.8541322
• 摩尔折射率: 73.6653 cm^3
• 极化性: 27.665878 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.466497
• 质子受体: 5
• 质子供体: 2