2-{1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 789239
• Molecular Formular: C18H17ClFNO2
• Molecular Mass: 333.7844832
• Monoisotopic Mass: 333.09318469
• SMILES: c1(c(C2CN(Cc3cc(c(cc3)F)Cl)CC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H17ClFNO2/c19-16-9-12(5-6-17(16)20)10-21-8-7-13(11-21)14-3-1-2-4-15(14)18(22)23/h1-6,9,13H,7-8,10-11H2,(H,22,23)
• InChIKey: VQDIJHGCIWJBFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 2-[1-(3-chloro-4-fluorobenzyl)-3-pyrrolidinyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6815827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4998127
• LogD (pH = 7.4): 1.4605135
• Log P: 1.5022169
• Molar Refractivity: 88.9857 cm^3
• Polarizability: 33.74307 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.99
• LOG S: -5.04
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4