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

• ChemBase编号: 411900
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1([C@H]2[C@@H](CN(Cc3c(c(ncc3CO)C)O)CC2)O)c(ccs1)C
• Canonical SMILES: OCc1cnc(c(c1CN1CC[C@H]([C@@H](C1)O)c1sccc1C)O)C
• InChI: InChI=1S/C18H24N2O3S/c1-11-4-6-24-18(11)14-3-5-20(9-16(14)22)8-15-13(10-21)7-19-12(2)17(15)23/h4,6-7,14,16,21-23H,3,5,8-10H2,1-2H3/t14-,16-/m1/s1
• InChIKey: LCDHZKQJNKECJL-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.10323
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4097185
• LogD (pH = 7.4): 0.3215983
• Log P: 0.71162426
• 摩尔折射率: 95.8885 cm^3
• 极化性: 36.659477 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: 1.67
• LOG S: -2.16
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4