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

• ChemBase ID: 673496
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1(C(=O)N2CC(c3[nH]ncc3)CCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C15H18N4O3/c1-22-14-8-16-12(7-13(14)20)15(21)19-6-2-3-10(9-19)11-4-5-17-18-11/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,16,20)(H,17,18)
• InChIKey: BYPCAAZJPZJQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.247657
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13346602
• LogD (pH = 7.4): -0.13906437
• Log P: -0.13323198
• Molar Refractivity: 83.5846 cm^3
• Polarizability: 30.455013 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: -1.22
• LOG S: -1.67
• Polar Surface Area: 91.08 Å^2
• Rotatable Bonds: 3