2-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}-5-methoxypyridin-4-ol

• ChemBase编号: 683801
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: C1([C@](CCN(C1)Cc1ncc(c(c1)O)OC)(O)C)(C)C
• Canonical SMILES: COc1cnc(cc1O)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H24N2O3/c1-14(2)10-17(6-5-15(14,3)19)9-11-7-12(18)13(20-4)8-16-11/h7-8,19H,5-6,9-10H2,1-4H3,(H,16,18)/t15-/m0/s1
• InChIKey: HHHLRFFJFOJZSD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}-5-methoxypyridin-4-ol
• IUPAC传统名: 2-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}-5-methoxypyridin-4-ol
• 别名: 2-{[(4S*)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}-5-methoxypyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.438863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28980863
• LogD (pH = 7.4): 0.7947989
• Log P: 0.88751686
• 摩尔折射率: 77.4875 cm^3
• 极化性: 30.544922 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: -0.9
• LOG S: 0.53
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3