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

• ChemBase编号: 847656
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(c(c(ncc1CO)C)O)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: OCc1cnc(c(c1CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)O)C
• InChI: InChI=1S/C20H24N2O5/c1-12-20(25)16(14(10-23)7-21-12)8-22-5-4-15(17(24)9-22)13-2-3-18-19(6-13)27-11-26-18/h2-3,6-7,15,17,23-25H,4-5,8-11H2,1H3/t15-,17+/m0/s1
• InChIKey: OKEZYBIEEWQTLR-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.117944
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.2375524
• LogD (pH = 7.4): -0.51249236
• Log P: -0.11586753
• 摩尔折射率: 99.6691 cm^3
• 极化性: 38.72558 Å^3
• 极化表面积: 95.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.14
• LOG S: -1.88
• 极化表面积: 95.28 Å^2
• 可自由旋转的化学键: 4