(3S,4R)-1-[6-(methoxymethyl)pyridine-2-carbonyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 865657
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: N1(C(=O)c2nc(COC)ccc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C14H20N2O4/c1-14(19)6-7-16(8-12(14)17)13(18)11-5-3-4-10(15-11)9-20-2/h3-5,12,17,19H,6-9H2,1-2H3/t12-,14+/m0/s1
• InChIKey: GLOKZLFBCUDVRW-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[6-(methoxymethyl)pyridine-2-carbonyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-[6-(methoxymethyl)pyridine-2-carbonyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.69499445
• LogD (pH = 7.4): -0.69499403
• Log P: -0.6949937
• 摩尔折射率: 72.9054 cm^3
• 极化性: 28.259464 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.33
• LOG S: -1.42
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3