4-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)benzoic acid

• ChemBase ID: 609038
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: N(Cc1c(OC)cccc1)(Cc1cnccc1)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccccc1CN(Cc1cccnc1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H22N2O3/c1-27-21-7-3-2-6-20(21)16-24(15-18-5-4-12-23-13-18)14-17-8-10-19(11-9-17)22(25)26/h2-13H,14-16H2,1H3,(H,25,26)
• InChIKey: CCDMVLRURQJSFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)benzoic acid
• IUPAC Traditional name: 4-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)benzoic acid
• Synonyms: 4-{[(2-methoxybenzyl)(pyridin-3-ylmethyl)amino]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7688818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0153451
• LogD (pH = 7.4): 0.7520467
• Log P: 1.0084355
• Molar Refractivity: 105.3884 cm^3
• Polarizability: 40.502598 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.58
• LOG S: -3.6
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 8