(3S,4R)-1-(4-chloro-2-hydroxybenzoyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 832213
• 分子式: C13H16ClNO4
• 平均质量: 285.72344
• 单一同位素质量: 285.07678568
• SMILES: C(=O)(c1c(cc(cc1)Cl)O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H16ClNO4/c1-13(19)4-5-15(7-11(13)17)12(18)9-3-2-8(14)6-10(9)16/h2-3,6,11,16-17,19H,4-5,7H2,1H3/t11-,13+/m0/s1
• InChIKey: JXWIHDMFRGRWEL-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-chloro-2-hydroxybenzoyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(4-chloro-2-hydroxybenzoyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-(4-chloro-2-hydroxybenzoyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 7.4328976
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.125059
• LogD (pH = 7.4): 0.8482602
• Log P: 1.1300591
• 摩尔折射率: 71.1751 cm^3
• 极化性: 27.309736 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: 0.91
• LOG S: -1.48
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 1