5-methoxy-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase ID: 660254
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)c3ccccc3)CCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-28-19-12-22-17(10-18(19)26)21(27)25-9-5-8-15(13-25)20-16(11-23-24-20)14-6-3-2-4-7-14/h2-4,6-7,10-12,15H,5,8-9,13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: CSLULWRZGBSARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-methoxy-2-[3-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-4-one
• Synonyms: 5-methoxy-2-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.247673
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5138528
• LogD (pH = 7.4): 1.5081624
• Log P: 1.5139934
• Molar Refractivity: 108.7208 cm^3
• Polarizability: 41.348766 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.59
• Polar Surface Area: 91.08 Å^2
• Rotatable Bonds: 4