6-{4-[(dimethylamino)methyl]phenyl}pyridine-3-carboxylic acid

• ChemBase ID: 534062
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: c1(C(=O)O)cnc(c2ccc(CN(C)C)cc2)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1ccc(cn1)C(=O)O)C
• InChI: InChI=1S/C15H16N2O2/c1-17(2)10-11-3-5-12(6-4-11)14-8-7-13(9-16-14)15(18)19/h3-9H,10H2,1-2H3,(H,18,19)
• InChIKey: FPZRXIBNHZNPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(dimethylamino)methyl]phenyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-{4-[(dimethylamino)methyl]phenyl}pyridine-3-carboxylic acid
• Synonyms: 6-{4-[(dimethylamino)methyl]phenyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8585832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34976384
• LogD (pH = 7.4): -0.35622755
• Log P: -0.34438655
• Molar Refractivity: 74.4642 cm^3
• Polarizability: 29.772568 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -1.46
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4