3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 818216
• Molecular Formular: C19H17ClFNO3
• Molecular Mass: 361.7945832
• Monoisotopic Mass: 361.08809931
• SMILES: C(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)c1c(F)cccc1Cl
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C19H17ClFNO3/c20-15-7-2-8-16(21)17(15)18(23)22-9-3-6-14(11-22)12-4-1-5-13(10-12)19(24)25/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,24,25)
• InChIKey: HHJINSFGAROZCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5545135
• LogD (pH = 7.4): 0.8896045
• Log P: 4.0247107
• Molar Refractivity: 93.9158 cm^3
• Polarizability: 35.178585 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: 2.97
• LOG S: -4.37
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3