2-hydroxy-5-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}benzoic acid

• ChemBase ID: 834704
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1ncccc1)CC(C)C)O
• Canonical SMILES: CC(CN(Cc1ccccn1)Cc1ccc(c(c1)C(=O)O)O)C
• InChI: InChI=1S/C18H22N2O3/c1-13(2)10-20(12-15-5-3-4-8-19-15)11-14-6-7-17(21)16(9-14)18(22)23/h3-9,13,21H,10-12H2,1-2H3,(H,22,23)
• InChIKey: UWEDUQJDZCKVMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}benzoic acid
• Synonyms: 2-hydroxy-5-{[isobutyl(pyridin-2-ylmethyl)amino]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4784958
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0207376
• LogD (pH = 7.4): 0.9447207
• Log P: 1.0207281
• Molar Refractivity: 89.5155 cm^3
• Polarizability: 34.520935 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.75
• LOG S: -2.81
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 7