3,5-dimethoxy-2-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)benzoic acid

• ChemBase ID: 635049
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN(Cc1ncccc1C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(Cc1ncccc1C)C
• InChI: InChI=1S/C18H22N2O4/c1-12-6-5-7-19-16(12)11-20(2)10-15-14(18(21)22)8-13(23-3)9-17(15)24-4/h5-9H,10-11H2,1-4H3,(H,21,22)
• InChIKey: VIKPUTCFDDASAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-2-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)benzoic acid
• IUPAC Traditional name: 3,5-dimethoxy-2-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)benzoic acid
• Synonyms: 3,5-dimethoxy-2-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 2.62
• LOG S: -2.55

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.0163836
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.26722085
• LogD (pH = 7.4): -0.83451587
• Log P: -0.25206998
• Molar Refractivity: 91.758 cm^3
• Polarizability: 35.20031 Å^3
• Polar Surface Area: 71.89 Å^2