1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 445193
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CC(C(=O)N)CCC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCCC(C1)C(=O)N)c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-29-21-11-5-7-17(13-21)22-19(15-26-12-6-8-18(14-26)23(24)28)16-27(25-22)20-9-3-2-4-10-20/h2-5,7,9-11,13,16,18H,6,8,12,14-15H2,1H3,(H2,24,28)
• InChIKey: QXFYKQMELSTRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.08992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09598992
• LogD (pH = 7.4): 1.6884559
• Log P: 3.297941
• Molar Refractivity: 114.2399 cm^3
• Polarizability: 45.807533 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.49
• LOG S: -2.94
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 5