6-methoxy-3-[3-(1H-pyrazol-3-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 357039
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(C(=O)N2CC(c3n[nH]cc3)CCC2)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1CCCC(C1)c1n[nH]cc1
• InChI: InChI=1S/C19H20N4O3/c1-26-13-4-5-17-14(9-13)18(24)15(10-20-17)19(25)23-8-2-3-12(11-23)16-6-7-21-22-16/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: OVHMCRXBJQOQTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-[3-(1H-pyrazol-3-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-methoxy-3-[3-(1H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-quinolin-4-one
• Synonyms: 6-methoxy-3-{[3-(1H-pyrazol-3-yl)piperidin-1-yl]carbonyl}quinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7798524
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8788102
• LogD (pH = 7.4): 1.7386152
• Log P: 1.8810751
• Molar Refractivity: 99.0929 cm^3
• Polarizability: 36.539604 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -3.87
• Polar Surface Area: 91.08 Å^2
• Rotatable Bonds: 3