2-phenyl-4-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]quinoline

• ChemBase ID: 692686
• Molecular Formular: C24H22N4O
• Molecular Mass: 382.45768
• Monoisotopic Mass: 382.17936134
• SMILES: c1(C(=O)N2CC(c3[nH]ncc3)CCC2)cc(nc2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccccc1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C24H22N4O/c29-24(28-14-6-9-18(16-28)21-12-13-25-27-21)20-15-23(17-7-2-1-3-8-17)26-22-11-5-4-10-19(20)22/h1-5,7-8,10-13,15,18H,6,9,14,16H2,(H,25,27)
• InChIKey: RARJGJRIBMIFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 2-phenyl-4-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 2-phenyl-4-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9205952
• LogD (pH = 7.4): 3.920941
• Log P: 3.920946
• Molar Refractivity: 113.944 cm^3
• Polarizability: 45.692547 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -4.56
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3