5-{3-[1-(dimethylamino)ethyl]phenyl}pyridine-3-carboxylic acid

• ChemBase ID: 849400
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: c1(C(=O)O)cc(c2cc(C(N(C)C)C)ccc2)cnc1
• Canonical SMILES: CN(C(c1cccc(c1)c1cncc(c1)C(=O)O)C)C
• InChI: InChI=1S/C16H18N2O2/c1-11(18(2)3)12-5-4-6-13(7-12)14-8-15(16(19)20)10-17-9-14/h4-11H,1-3H3,(H,19,20)
• InChIKey: YYEISJPZTUHHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[1-(dimethylamino)ethyl]phenyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-{3-[1-(dimethylamino)ethyl]phenyl}pyridine-3-carboxylic acid
• Synonyms: 5-{3-[1-(dimethylamino)ethyl]phenyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9581845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32258475
• LogD (pH = 7.4): -0.31597075
• Log P: -0.3138543
• Molar Refractivity: 79.255 cm^3
• Polarizability: 31.616446 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: 2.4
• LOG S: -3.22
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4