2-({3-[2-(3-methoxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)benzoic acid

• ChemBase ID: 516133
• Molecular Formular: C24H24N2O3
• Molecular Mass: 388.45896
• Monoisotopic Mass: 388.17869264
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(c2cc(c3cc(OC)ccc3)ncc2)CC1
• Canonical SMILES: COc1cccc(c1)c1nccc(c1)C1CCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C24H24N2O3/c1-29-21-7-4-6-18(13-21)23-14-17(9-11-25-23)19-10-12-26(15-19)16-20-5-2-3-8-22(20)24(27)28/h2-9,11,13-14,19H,10,12,15-16H2,1H3,(H,27,28)
• InChIKey: DBQDUPCYEMDJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[2-(3-methoxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-({3-[2-(3-methoxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)benzoic acid
• Synonyms: 2-({3-[2-(3-methoxyphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1943874
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3756895
• LogD (pH = 7.4): 1.4020505
• Log P: 1.4024239
• Molar Refractivity: 113.035 cm^3
• Polarizability: 44.759987 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: 1.96
• LOG S: -3.71
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6