2-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}-6-methylpyridin-3-ol

• ChemBase编号: 426462
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c1(nc(ccc1O)C)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1nc(C)ccc1O
• InChI: InChI=1S/C22H24N2O2/c1-15-6-9-21(25)20(23-15)13-24-11-10-19(22(26)14-24)18-8-7-16-4-2-3-5-17(16)12-18/h2-9,12,19,22,25-26H,10-11,13-14H2,1H3/t19-,22+/m0/s1
• InChIKey: KHTNRZYOUUMERY-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}-6-methylpyridin-3-ol
• IUPAC传统名: 2-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}-6-methylpyridin-3-ol
• 别名: 2-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.526795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28645855
• LogD (pH = 7.4): 2.0253322
• Log P: 2.362785
• 摩尔折射率: 103.0143 cm^3
• 极化性: 41.327553 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 3.89
• LOG S: -4.05
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3