8-chloro-2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]quinoline

• ChemBase ID: 726209
• Molecular Formular: C20H21ClN4O
• Molecular Mass: 368.85994
• Monoisotopic Mass: 368.14038899
• SMILES: n1c(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)ccc2c1c(Cl)ccc2
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H21ClN4O/c1-2-13-11-22-24-18(13)15-6-4-10-25(12-15)20(26)17-9-8-14-5-3-7-16(21)19(14)23-17/h3,5,7-9,11,15H,2,4,6,10,12H2,1H3,(H,22,24)
• InChIKey: RPUZVFJUFDMYIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.8356185
• LogD (pH = 7.4): 3.8357534
• Log P: 3.8357553
• Molar Refractivity: 103.2548 cm^3
• Polarizability: 40.15231 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.256257
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.61
• LOG S: -4.12
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3