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

• ChemBase编号: 395400
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1(c(c(ncc1CO)C)O)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCC(CC1)C(c1cccs1)O)O)C
• InChI: InChI=1S/C18H24N2O3S/c1-12-17(22)15(14(11-21)9-19-12)10-20-6-4-13(5-7-20)18(23)16-3-2-8-24-16/h2-3,8-9,13,18,21-23H,4-7,10-11H2,1H3
• InChIKey: XZVBFNOTHXHMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-({4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 5-(hydroxymethyl)-4-({4-[hydroxy(2-thienyl)methyl]piperidin-1-yl}methyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.037673
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5253704
• LogD (pH = 7.4): 0.21914254
• Log P: 0.5791373
• 摩尔折射率: 95.5471 cm^3
• 极化性: 36.81906 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.79
• LOG S: -1.41
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5