3-{[1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase ID: 722770
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: C(=O)(N1CC(Cc2cc(C(=O)O)ccc2)CC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H20N2O4/c1-25-17-16(6-3-8-20-17)18(22)21-9-7-14(12-21)10-13-4-2-5-15(11-13)19(23)24/h2-6,8,11,14H,7,9-10,12H2,1H3,(H,23,24)
• InChIKey: TWEKDHZJWKVULJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 3-({1-[(2-methoxy-3-pyridinyl)carbonyl]-3-pyrrolidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.046603
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0304565
• LogD (pH = 7.4): -0.6357595
• Log P: 2.497078
• Molar Refractivity: 93.5144 cm^3
• Polarizability: 35.20766 Å^3
• Polar Surface Area: 79.73 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: 2.37
• LOG S: -3.71
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5