6-[3-(3-methoxypropyl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase ID: 551516
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: n1c(N2CC(CCC2)CCCOC)cccc1C(=O)O
• Canonical SMILES: COCCCC1CCCN(C1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C15H22N2O3/c1-20-10-4-6-12-5-3-9-17(11-12)14-8-2-7-13(16-14)15(18)19/h2,7-8,12H,3-6,9-11H2,1H3,(H,18,19)
• InChIKey: GJSIRPWLNZAROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-methoxypropyl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[3-(3-methoxypropyl)piperidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 6-[3-(3-methoxypropyl)-1-piperidinyl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7274135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7672079
• LogD (pH = 7.4): 0.22046992
• Log P: 0.78267795
• Molar Refractivity: 78.0229 cm^3
• Polarizability: 29.456057 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -2.54
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6