N-[4-(3-fluorophenyl)phenyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 323769
• Molecular Formular: C23H23FN4O2
• Molecular Mass: 406.4527232
• Monoisotopic Mass: 406.18050422
• SMILES: c1(C(=O)N2CC(C(=O)Nc3ccc(c4cc(F)ccc4)cc3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccnn1C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H23FN4O2/c1-27-21(11-12-25-27)23(30)28-13-3-5-18(15-28)22(29)26-20-9-7-16(8-10-20)17-4-2-6-19(24)14-17/h2,4,6-12,14,18H,3,5,13,15H2,1H3,(H,26,29)
• InChIKey: BDHYTROHWBBMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-fluorophenyl)phenyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(3-fluorophenyl)phenyl]-1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxamide
• Synonyms: N-(3'-fluoro-4-biphenylyl)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.918208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.072332
• LogD (pH = 7.4): 3.0723464
• Log P: 3.0723467
• Molar Refractivity: 125.5685 cm^3
• Polarizability: 43.442856 Å^3
• Polar Surface Area: 67.23 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: 3.35
• LOG S: -6.47
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4