3-chloro-6-[3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid

• ChemBase ID: 410680
• Molecular Formular: C16H14ClFN2O2
• Molecular Mass: 320.7459632
• Monoisotopic Mass: 320.0727836
• SMILES: n1c(C(=O)O)c(ccc1N1CC(c2c(F)cccc2)CC1)Cl
• Canonical SMILES: Fc1ccccc1C1CCN(C1)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C16H14ClFN2O2/c17-12-5-6-14(19-15(12)16(21)22)20-8-7-10(9-20)11-3-1-2-4-13(11)18/h1-6,10H,7-9H2,(H,21,22)
• InChIKey: ZJKXJZKWBKHSJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-[3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-[3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 3-chloro-6-[3-(2-fluorophenyl)-1-pyrrolidinyl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2071549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.48528
• LogD (pH = 7.4): 1.0128165
• Log P: 2.8913057
• Molar Refractivity: 82.6562 cm^3
• Polarizability: 30.69323 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -3.98
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3