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

• ChemBase ID: 857961
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: C(=O)(c1c2ncccc2ccc1)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C20H22N4O/c1-2-14-12-22-23-18(14)16-8-5-11-24(13-16)20(25)17-9-3-6-15-7-4-10-21-19(15)17/h3-4,6-7,9-10,12,16H,2,5,8,11,13H2,1H3,(H,22,23)
• InChIKey: KKPKRRLPMWJVCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8444662
• LogD (pH = 7.4): 2.8458426
• Log P: 2.8458602
• Molar Refractivity: 98.822 cm^3
• Polarizability: 38.275986 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: 1.19
• LOG S: -2.65
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3