3,5-dihydroxy-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-methylbenzamide

• ChemBase编号: 723203
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(c2c(CNC(=O)c3cc(c(c(c3)O)C)O)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1cc(O)c(c(c1)O)C
• InChI: InChI=1S/C19H23N3O4/c1-12-16(24)8-14(9-17(12)25)19(26)21-10-13-4-2-6-20-18(13)22-7-3-5-15(23)11-22/h2,4,6,8-9,15,23-25H,3,5,7,10-11H2,1H3,(H,21,26)
• InChIKey: GWSWSGCMXXBRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dihydroxy-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-methylbenzamide
• IUPAC传统名: 3,5-dihydroxy-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-methylbenzamide
• 别名: 3,5-dihydroxy-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.999865
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.2586925
• LogD (pH = 7.4): 1.9048648
• Log P: 1.9386175
• 摩尔折射率: 99.7374 cm^3
• 极化性: 36.940163 Å^3
• 极化表面积: 105.92 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: 4
• Log P: 0.82
• LOG S: -1.93
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 4