4-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 601849
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(c(c(ncc1CO)C)O)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: OCc1cnc(c(c1CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2)O)C
• InChI: InChI=1S/C23H26N2O3/c1-15-23(28)21(19(14-26)11-24-15)12-25-9-8-20(22(27)13-25)18-7-6-16-4-2-3-5-17(16)10-18/h2-7,10-11,20,22,26-28H,8-9,12-14H2,1H3/t20-,22+/m0/s1
• InChIKey: DRUPNKCCEDKPBT-RBBKRZOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.1785555
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9871501
• LogD (pH = 7.4): 0.7057857
• Log P: 1.1289418
• 摩尔折射率: 110.3524 cm^3
• 极化性: 43.754223 Å^3
• 极化表面积: 76.82 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: 5
• 质子供体: 3
• Log P: 2.75
• LOG S: -3.3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4