2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]benzoic acid

• ChemBase ID: 792506
• Molecular Formular: C18H15ClFNO3
• Molecular Mass: 347.7680032
• Monoisotopic Mass: 347.07244925
• SMILES: C(=O)(c1c(cc(cc1)F)Cl)N1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H15ClFNO3/c19-16-9-12(20)5-6-15(16)17(22)21-8-7-11(10-21)13-3-1-2-4-14(13)18(23)24/h1-6,9,11H,7-8,10H2,(H,23,24)
• InChIKey: ISJCMXZGZZPRHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]benzoic acid
• IUPAC Traditional name: 2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]benzoic acid
• Synonyms: 2-[1-(2-chloro-4-fluorobenzoyl)-3-pyrrolidinyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8783953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.953614
• LogD (pH = 7.4): 0.35552183
• Log P: 3.580142
• Molar Refractivity: 89.3148 cm^3
• Polarizability: 33.349785 Å^3
• Polar Surface Area: 57.61 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: 3.03
• LOG S: -4.32
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3