1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 624878
• Molecular Formular: C24H27FN4O
• Molecular Mass: 406.4957832
• Monoisotopic Mass: 406.21688972
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C24H27FN4O/c1-2-29-17-18(15-26-29)16-28-11-9-19(10-12-28)24(30)27-23-8-4-6-21(14-23)20-5-3-7-22(25)13-20/h3-8,13-15,17,19H,2,9-12,16H2,1H3,(H,27,30)
• InChIKey: HLAAXYCXRJYROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.884968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.482248
• LogD (pH = 7.4): 3.251118
• Log P: 3.9966505
• Molar Refractivity: 130.2645 cm^3
• Polarizability: 45.814053 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -5.77
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5