2-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}benzoic acid

• ChemBase ID: 581844
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: C(=O)(c1c(CN(Cc2cnccc2)Cc2cc3c(OCO3)cc2)cccc1)O
• Canonical SMILES: OC(=O)c1ccccc1CN(Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C22H20N2O4/c25-22(26)19-6-2-1-5-18(19)14-24(13-17-4-3-9-23-11-17)12-16-7-8-20-21(10-16)28-15-27-20/h1-11H,12-15H2,(H,25,26)
• InChIKey: BIMIETLAJZVORE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}benzoic acid
• Synonyms: 2-{[(1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4741764
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7183827
• LogD (pH = 7.4): 0.58744705
• Log P: 0.71613914
• Molar Refractivity: 104.6921 cm^3
• Polarizability: 40.445442 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.92
• LOG S: -3.14
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 7