2-{[methyl(2-phenylethyl)amino]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 632540
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: c1(c(nccc1)CN(CCc1ccccc1)C)C(=O)O
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C16H18N2O2/c1-18(11-9-13-6-3-2-4-7-13)12-15-14(16(19)20)8-5-10-17-15/h2-8,10H,9,11-12H2,1H3,(H,19,20)
• InChIKey: LXDYGVNYQBZLBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[methyl(2-phenylethyl)amino]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[methyl(2-phenylethyl)amino]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[methyl(2-phenylethyl)amino]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2204144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2753699
• LogD (pH = 7.4): -0.3395177
• Log P: -0.27609444
• Molar Refractivity: 78.5454 cm^3
• Polarizability: 30.162022 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: 0.16
• LOG S: -1.31
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6