4-(3-phenylpiperidine-1-carbonyl)-2-(1H-pyrazol-4-yl)quinoline

• ChemBase ID: 360049
• Molecular Formular: C24H22N4O
• Molecular Mass: 382.45768
• Monoisotopic Mass: 382.17936134
• SMILES: c1(C(=O)N2CC(c3ccccc3)CCC2)cc(nc2c1cccc2)c1c[nH]nc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1c[nH]nc1)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C24H22N4O/c29-24(28-12-6-9-18(16-28)17-7-2-1-3-8-17)21-13-23(19-14-25-26-15-19)27-22-11-5-4-10-20(21)22/h1-5,7-8,10-11,13-15,18H,6,9,12,16H2,(H,25,26)
• InChIKey: GETNOPULKUSQCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-phenylpiperidine-1-carbonyl)-2-(1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 4-(3-phenylpiperidine-1-carbonyl)-2-(1H-pyrazol-4-yl)quinoline
• Synonyms: 4-[(3-phenyl-1-piperidinyl)carbonyl]-2-(1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.243714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.115209
• LogD (pH = 7.4): 4.1152883
• Log P: 4.1152954
• Molar Refractivity: 114.0113 cm^3
• Polarizability: 45.70263 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: 4.01
• LOG S: -5.42
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3