6-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase ID: 817497
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: n1c(N2CC(CO)(CCC2)CCC)cccc1C(=O)O
• Canonical SMILES: CCCC1(CO)CCCN(C1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C15H22N2O3/c1-2-7-15(11-18)8-4-9-17(10-15)13-6-3-5-12(16-13)14(19)20/h3,5-6,18H,2,4,7-11H2,1H3,(H,19,20)
• InChIKey: PVQUMQBYHJYEPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 6-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]pyridine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7273461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.659008
• LogD (pH = 7.4): 0.10975452
• Log P: 0.6746036
• Molar Refractivity: 77.5158 cm^3
• Polarizability: 29.385185 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: 1.62
• LOG S: -2.61
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5