4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methoxyquinoline

• ChemBase ID: 552276
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C(=O)(c1c2c(nc(c1)OC)cccc2)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cc(OC)nc2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-3-14-13-22-24-20(14)15-8-10-25(11-9-15)21(26)17-12-19(27-2)23-18-7-5-4-6-16(17)18/h4-7,12-13,15H,3,8-11H2,1-2H3,(H,22,24)
• InChIKey: YZNZPCZESSGKGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2409444
• LogD (pH = 7.4): 3.241088
• Log P: 3.2410898
• Molar Refractivity: 105.6975 cm^3
• Polarizability: 40.784695 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -4.67
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4