6-ethyl-4-(piperidine-1-carbonyl)-2-(1H-pyrazol-4-yl)quinoline

• ChemBase ID: 683324
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1(C(=O)N2CCCCC2)c2c(nc(c3c[nH]nc3)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H22N4O/c1-2-14-6-7-18-16(10-14)17(20(25)24-8-4-3-5-9-24)11-19(23-18)15-12-21-22-13-15/h6-7,10-13H,2-5,8-9H2,1H3,(H,21,22)
• InChIKey: RYXFDTNXYWRCIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-(piperidine-1-carbonyl)-2-(1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 6-ethyl-4-(piperidine-1-carbonyl)-2-(1H-pyrazol-4-yl)quinoline
• Synonyms: 6-ethyl-4-(piperidin-1-ylcarbonyl)-2-(1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.345692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5744128
• LogD (pH = 7.4): 3.5745027
• Log P: 3.5745087
• Molar Refractivity: 99.0869 cm^3
• Polarizability: 39.677063 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: 3.48
• LOG S: -4.61
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3