1-{2-[(3-chloro-4-fluorophenyl)carbamoyl]acetyl}piperidine-3-carboxylic acid

• ChemBase ID: 670270
• Molecular Formular: C15H16ClFN2O4
• Molecular Mass: 342.7499432
• Monoisotopic Mass: 342.0782629
• SMILES: N1(C(=O)CC(=O)Nc2cc(c(cc2)F)Cl)CC(C(=O)O)CCC1
• Canonical SMILES: O=C(CC(=O)N1CCCC(C1)C(=O)O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H16ClFN2O4/c16-11-6-10(3-4-12(11)17)18-13(20)7-14(21)19-5-1-2-9(8-19)15(22)23/h3-4,6,9H,1-2,5,7-8H2,(H,18,20)(H,22,23)
• InChIKey: HPLFZDYLVVUFRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-chloro-4-fluorophenyl)carbamoyl]acetyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{2-[(3-chloro-4-fluorophenyl)carbamoyl]acetyl}piperidine-3-carboxylic acid
• Synonyms: 1-{3-[(3-chloro-4-fluorophenyl)amino]-3-oxopropanoyl}piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.873986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08858022
• LogD (pH = 7.4): -1.5074787
• Log P: 1.7193589
• Molar Refractivity: 82.1298 cm^3
• Polarizability: 30.886383 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -3.68
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4