2-({[(5-chloro-2-methoxyphenyl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid

• ChemBase ID: 328455
• Molecular Formular: C16H17ClN2O3
• Molecular Mass: 320.77078
• Monoisotopic Mass: 320.09277009
• SMILES: c1(c(nccc1)CN(Cc1c(ccc(c1)Cl)OC)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1CN(Cc1ncccc1C(=O)O)C)Cl
• InChI: InChI=1S/C16H17ClN2O3/c1-19(9-11-8-12(17)5-6-15(11)22-2)10-14-13(16(20)21)4-3-7-18-14/h3-8H,9-10H2,1-2H3,(H,20,21)
• InChIKey: YLQJKMBKUVZSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(5-chloro-2-methoxyphenyl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-({[(5-chloro-2-methoxyphenyl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• Synonyms: 2-{[(5-chloro-2-methoxybenzyl)(methyl)amino]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.257252
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13110754
• LogD (pH = 7.4): -0.6015695
• Log P: 0.15678579
• Molar Refractivity: 85.0584 cm^3
• Polarizability: 32.794197 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.87
• LOG S: -3.99
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6