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

• ChemBase ID: 454790
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: c1(c(nccc1)CN(Cc1ccccc1)CC)C(=O)O
• Canonical SMILES: CCN(Cc1ncccc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C16H18N2O2/c1-2-18(11-13-7-4-3-5-8-13)12-15-14(16(19)20)9-6-10-17-15/h3-10H,2,11-12H2,1H3,(H,19,20)
• InChIKey: JPTUPPYHZXMVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2203517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19280481
• LogD (pH = 7.4): -0.349197
• Log P: -0.19508618
• Molar Refractivity: 78.539 cm^3
• Polarizability: 30.236923 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: 2.63
• LOG S: -3.42
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6