3-(3-fluoro-4-phenylbenzoyl)-N-propylpiperidine-1-carboxamide

• ChemBase ID: 737134
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: N1(C(=O)NCCC)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: CCCNC(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C22H25FN2O2/c1-2-12-24-22(27)25-13-6-9-18(15-25)21(26)17-10-11-19(20(23)14-17)16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18H,2,6,9,12-13,15H2,1H3,(H,24,27)
• InChIKey: YXTFXEFFKUGSDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-phenylbenzoyl)-N-propylpiperidine-1-carboxamide
• IUPAC Traditional name: 3-(3-fluoro-4-phenylbenzoyl)-N-propylpiperidine-1-carboxamide
• Synonyms: 3-[(2-fluoro-4-biphenylyl)carbonyl]-N-propyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.657882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.959709
• LogD (pH = 7.4): 3.9597092
• Log P: 3.9597092
• Molar Refractivity: 104.5029 cm^3
• Polarizability: 41.00901 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.94
• LOG S: -6.24
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3