2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]pyridine-4-carboxylic acid

• ChemBase ID: 790786
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: N1(c2cc(C(=O)O)ccn2)CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C15H22N2O3/c1-2-5-15(11-18)6-3-8-17(10-15)13-9-12(14(19)20)4-7-16-13/h4,7,9,18H,2-3,5-6,8,10-11H2,1H3,(H,19,20)
• InChIKey: AAKXUGLXIYNJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]pyridine-4-carboxylic acid
• Synonyms: 2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8919839
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.61885667
• LogD (pH = 7.4): 0.22592773
• Log P: 0.62719285
• Molar Refractivity: 77.8878 cm^3
• Polarizability: 29.379477 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: 2.26
• LOG S: -3.16
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5