(3S,4S)-1-[(6-methoxypyridin-3-yl)methyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 536870
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)Cc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H20N2O3/c1-13(17)5-6-15(9-11(13)16)8-10-3-4-12(18-2)14-7-10/h3-4,7,11,16-17H,5-6,8-9H2,1-2H3/t11-,13-/m0/s1
• InChIKey: FOGOOVRSWPJBSN-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.479737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9456091
• LogD (pH = 7.4): -0.30981508
• Log P: 0.042098
• 摩尔折射率: 68.6801 cm^3
• 极化性: 26.886837 Å^3
• 极化表面积: 65.82 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: 0.02
• LOG S: -0.05
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3