2-{1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 408978
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c1(c(ncc(c1OC)C)CN1CC(c2c(C(=O)O)cccc2)CC1)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C20H24N2O3/c1-13-10-21-18(14(2)19(13)25-3)12-22-9-8-15(11-22)16-6-4-5-7-17(16)20(23)24/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,23,24)
• InChIKey: JKZNQAGWIHIXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 2-{1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6187313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.53858465
• LogD (pH = 7.4): 0.526573
• Log P: 0.56310123
• Molar Refractivity: 97.831 cm^3
• Polarizability: 37.318493 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.93
• LOG S: -4.18
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5