3-chloro-6-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 666420
• 分子式: C12H15ClN2O4
• 平均质量: 286.7115
• 单一同位素质量: 286.07203465
• SMILES: n1c(C(=O)O)c(ccc1N1C[C@@H]([C@](CC1)(O)C)O)Cl
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C12H15ClN2O4/c1-12(19)4-5-15(6-8(12)16)9-3-2-7(13)10(14-9)11(17)18/h2-3,8,16,19H,4-6H2,1H3,(H,17,18)/t8-,12-/m0/s1
• InChIKey: OOJNPQSNPFSTGB-UFBFGSQYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 3-chloro-6-[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2057323
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.64829576
• LogD (pH = 7.4): -2.1274695
• Log P: -0.22941168
• 摩尔折射率: 69.7918 cm^3
• 极化性: 26.522207 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.01
• LOG S: -1.28
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 2