1-(5-chloropyridin-2-yl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 728888
• Molecular Formular: C18H18ClFN2O2
• Molecular Mass: 348.7991232
• Monoisotopic Mass: 348.10408373
• SMILES: C1(C(=O)O)(CN(c2ncc(cc2)Cl)CCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1(CCCN(C1)c1ccc(cn1)Cl)C(=O)O
• InChI: InChI=1S/C18H18ClFN2O2/c19-14-4-7-16(21-11-14)22-9-1-8-18(12-22,17(23)24)10-13-2-5-15(20)6-3-13/h2-7,11H,1,8-10,12H2,(H,23,24)
• InChIKey: ZPMAHVKFJIDBTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-chloropyridin-2-yl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
• Synonyms: 1-(5-chloropyridin-2-yl)-3-(4-fluorobenzyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8775625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.077416
• LogD (pH = 7.4): 1.4406394
• Log P: 3.7771301
• Molar Refractivity: 91.0893 cm^3
• Polarizability: 34.42102 Å^3
• Polar Surface Area: 53.43 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: 4.04
• LOG S: -4.8
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4