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

• ChemBase ID: 330680
• Molecular Formular: C23H23FN4O2
• Molecular Mass: 406.4527232
• Monoisotopic Mass: 406.18050422
• SMILES: c1(C(=O)N2CC(C(=O)Nc3ccc(c4cc(F)ccc4)cc3)CCC2)c(n[nH]c1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1c[nH]nc1C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H23FN4O2/c1-15-21(13-25-27-15)23(30)28-11-3-5-18(14-28)22(29)26-20-9-7-16(8-10-20)17-4-2-6-19(24)12-17/h2,4,6-10,12-13,18H,3,5,11,14H2,1H3,(H,25,27)(H,26,29)
• InChIKey: QHZFMQSCTCIACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.159838
• LogD (pH = 7.4): 3.160017
• Log P: 3.1600397
• Molar Refractivity: 115.0665 cm^3
• Polarizability: 43.44196 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.72
• LOG S: -6.53
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4