N-[4-(3-fluorophenyl)phenyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 575137
• Molecular Formular: C24H23FN4O2
• Molecular Mass: 418.4634232
• Monoisotopic Mass: 418.18050422
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cnc(cn1)C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C24H23FN4O2/c1-16-13-27-22(14-26-16)24(31)29-11-3-5-19(15-29)23(30)28-21-9-7-17(8-10-21)18-4-2-6-20(25)12-18/h2,4,6-10,12-14,19H,3,5,11,15H2,1H3,(H,28,30)
• InChIKey: IDUQRACHTOFOKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-fluorophenyl)phenyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(3-fluorophenyl)phenyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxamide
• Synonyms: N-(3'-fluoro-4-biphenylyl)-1-[(5-methyl-2-pyrazinyl)carbonyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.918208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8063598
• LogD (pH = 7.4): 2.806361
• Log P: 2.8063612
• Molar Refractivity: 116.6933 cm^3
• Polarizability: 44.845554 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -6.63
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4