(3S,4R)-1-[(4-methoxypyridin-2-yl)methyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 368900
• 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)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H20N2O3/c1-13(17)4-6-15(9-12(13)16)8-10-7-11(18-2)3-5-14-10/h3,5,7,12,16-17H,4,6,8-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: FWNKXOJDZQIPNB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(4-methoxypyridin-2-yl)methyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-[(4-methoxypyridin-2-yl)methyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[(4-methoxypyridin-2-yl)methyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.4796715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6284344
• LogD (pH = 7.4): -0.5408046
• Log P: -0.47088763
• 摩尔折射率: 67.8444 cm^3
• 极化性: 26.88156 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: -0.3
• LOG S: 0.22
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3