2-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-6-methylpyridin-3-ol

• ChemBase编号: 575863
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(nc(ccc1O)C)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1nc(C)ccc1O
• InChI: InChI=1S/C19H22N2O4/c1-12-2-4-16(22)15(20-12)9-21-7-6-14(17(23)10-21)13-3-5-18-19(8-13)25-11-24-18/h2-5,8,14,17,22-23H,6-7,9-11H2,1H3/t14-,17+/m0/s1
• InChIKey: GLUANOJSVQREGO-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-6-methylpyridin-3-ol
• IUPAC传统名: 2-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-6-methylpyridin-3-ol
• 别名: 2-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-6-methylpyridin-3-ol

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.63
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.8985186
• LogD (pH = 7.4): 0.82158166
• Log P: 1.0961457
• 摩尔折射率: 92.331 cm^3
• 极化性: 36.2525 Å^3
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• Acid pKa: 8.465137