(3S,4R)-1-(6-methoxypyridine-3-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 777672
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: N1(C(=O)c2cnc(cc2)OC)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: COc1ccc(cn1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H18N2O4/c1-13(18)5-6-15(8-10(13)16)12(17)9-3-4-11(19-2)14-7-9/h3-4,7,10,16,18H,5-6,8H2,1-2H3/t10-,13+/m0/s1
• InChIKey: RHROWZDEOBFDHY-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(6-methoxypyridine-3-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(6-methoxypyridine-3-carbonyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[(6-methoxypyridin-3-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6013373
• LogD (pH = 7.4): -0.6013071
• Log P: -0.6013063
• 摩尔折射率: 69.0092 cm^3
• 极化性: 26.418959 Å^3
• 极化表面积: 82.89 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: 2
• Log P: -0.14
• LOG S: -2.33
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 2