8-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]quinoline

• ChemBase ID: 624195
• Molecular Formular: C24H22N4O
• Molecular Mass: 382.45768
• Monoisotopic Mass: 382.17936134
• SMILES: C(=O)(c1c2ncccc2ccc1)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cccc2c1nccc2)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C24H22N4O/c29-24(20-12-4-9-18-10-5-13-25-22(18)20)28-14-6-11-19(16-28)23-21(15-26-27-23)17-7-2-1-3-8-17/h1-5,7-10,12-13,15,19H,6,11,14,16H2,(H,26,27)
• InChIKey: KEVPUJAOYMRJTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 8-[3-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 8-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5337722
• LogD (pH = 7.4): 3.5350788
• Log P: 3.5350955
• Molar Refractivity: 114.316 cm^3
• Polarizability: 45.692585 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: 2.15
• LOG S: -3.82
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3