methyl (2R,4S)-4-hydroxy-1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 673002
• 分子式: C15H22N2O5
• 平均质量: 310.34558
• 单一同位素质量: 310.15287181
• SMILES: N1(Cc2c(c(ncc2CO)C)O)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C15H22N2O5/c1-9-14(20)12(10(8-18)6-16-9)7-17-4-3-11(19)5-13(17)15(21)22-2/h6,11,13,18-20H,3-5,7-8H2,1-2H3/t11-,13+/m0/s1
• InChIKey: UIACKXHZOBWZAV-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.208163
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9595209
• LogD (pH = 7.4): -1.1788087
• Log P: -1.183629
• 摩尔折射率: 80.1554 cm^3
• 极化性: 31.237228 Å^3
• 极化表面积: 103.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.86
• LOG S: 0.28
• 极化表面积: 103.12 Å^2
• 可自由旋转的化学键: 5