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

• ChemBase ID: 331686
• Molecular Formular: C23H21N5O
• Molecular Mass: 383.44574
• Monoisotopic Mass: 383.17461032
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cccc2c1nccn2)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C23H21N5O/c29-23(18-9-4-10-20-22(18)25-12-11-24-20)28-13-5-8-17(15-28)21-19(14-26-27-21)16-6-2-1-3-7-16/h1-4,6-7,9-12,14,17H,5,8,13,15H2,(H,26,27)
• InChIKey: XCWOAYRCNMDRDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.703204
• LogD (pH = 7.4): 2.7032726
• Log P: 2.7032735
• Molar Refractivity: 111.7871 cm^3
• Polarizability: 44.771526 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -3.17
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3