(3S,4S)-1-(2-hydroxy-5-methylbenzoyl)piperidine-3,4-diol

• ChemBase编号: 635077
• 分子式: C13H17NO4
• 平均质量: 251.27838
• 单一同位素质量: 251.11575803
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C13H17NO4/c1-8-2-3-10(15)9(6-8)13(18)14-5-4-11(16)12(17)7-14/h2-3,6,11-12,15-17H,4-5,7H2,1H3/t11-,12-/m0/s1
• InChIKey: LYLJXSIEFYFEMK-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-hydroxy-5-methylbenzoyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-(2-hydroxy-5-methylbenzoyl)piperidine-3,4-diol
• 别名: (3S*,4S*)-1-(2-hydroxy-5-methylbenzoyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 8.529047
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7584559
• LogD (pH = 7.4): 0.72795486
• Log P: 0.7588592
• 摩尔折射率: 66.7733 cm^3
• 极化性: 25.299368 Å^3
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.26
• LOG S: -0.23
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 1