4-{[1-(5-methylpyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase ID: 734536
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: N1(C(=O)c2cc(cnc2)C)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H20N2O3/c1-13-8-17(11-20-10-13)18(22)21-7-6-15(12-21)9-14-2-4-16(5-3-14)19(23)24/h2-5,8,10-11,15H,6-7,9,12H2,1H3,(H,23,24)
• InChIKey: XHPYGXGNHKPUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(5-methylpyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[1-(5-methylpyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 4-({1-[(5-methylpyridin-3-yl)carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.778652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1412655
• LogD (pH = 7.4): -0.52849853
• Log P: 2.0324686
• Molar Refractivity: 91.7789 cm^3
• Polarizability: 34.429955 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.17
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4