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

• ChemBase ID: 716413
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid
• Synonyms: 2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-6-(5-methyl-2-thienyl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.449135
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.991857
• LogD (pH = 7.4): 1.2935214
• Log P: 3.9102569
• Molar Refractivity: 99.9972 cm^3
• Polarizability: 38.89556 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.33
• LOG S: -4.67
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5