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

• ChemBase ID: 494688
• Molecular Formular: C23H25FN4O2
• Molecular Mass: 408.4686032
• Monoisotopic Mass: 408.19615428
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN1CC(C(=O)N)CCC1
• Canonical SMILES: COc1ccc(cc1)n1nc(c(c1)CN1CCCC(C1)C(=O)N)c1cccc(c1)F
• InChI: InChI=1S/C23H25FN4O2/c1-30-21-9-7-20(8-10-21)28-15-18(14-27-11-3-5-17(13-27)23(25)29)22(26-28)16-4-2-6-19(24)12-16/h2,4,6-10,12,15,17H,3,5,11,13-14H2,1H3,(H2,25,29)
• InChIKey: QVOOCEXZRGJUIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.749254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28411067
• LogD (pH = 7.4): 1.9146951
• Log P: 3.4406428
• Molar Refractivity: 114.4563 cm^3
• Polarizability: 45.41374 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: 3.9
• LOG S: -3.3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 5