2-({methyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)pyridine-3-carboxylic acid

• ChemBase ID: 583607
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: c1(c(nccc1)CN(C/C=C/c1ccccc1)C)C(=O)O
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)C/C=C/c1ccccc1
• InChI: InChI=1S/C17H18N2O2/c1-19(12-6-9-14-7-3-2-4-8-14)13-16-15(17(20)21)10-5-11-18-16/h2-11H,12-13H2,1H3,(H,20,21)/b9-6+
• InChIKey: DJGWXQMTCPDJJI-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({methyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-({methyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)pyridine-3-carboxylic acid
• Synonyms: 2-({methyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2097468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09740984
• LogD (pH = 7.4): -0.22240186
• Log P: 0.098430835
• Molar Refractivity: 84.109 cm^3
• Polarizability: 31.918026 Å^3
• Polar Surface Area: 53.43 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: 0.43
• LOG S: -1.63
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6