2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid

• ChemBase编号: 716413
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(c(C(=O)O)ccc(n1)c1sc(cc1)C)N1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)c1nc(ccc1C(=O)O)c1ccc(s1)C
• InChI: InChI=1S/C19H24N2O3S/c1-3-19(12-22)9-4-10-21(11-19)17-14(18(23)24)6-7-15(20-17)16-8-5-13(2)25-16/h5-8,22H,3-4,9-12H2,1-2H3,(H,23,24)
• InChIKey: SIIWZUNAUIPKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid
• 别名: 2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methyl-2-thienyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 4.449135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.991857
• LogD (pH = 7.4): 1.2935214
• Log P: 3.9102569
• 摩尔折射率: 99.9972 cm^3
• 极化性: 38.89556 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.67
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5