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

• ChemBase ID: 640188
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cc(=O)n(cc2)CC)CC1)c1ccccc1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-2-25-11-10-18(14-20(25)27)22(28)26-12-8-17(9-13-26)21-19(15-23-24-21)16-6-4-3-5-7-16/h3-7,10-11,14-15,17H,2,8-9,12-13H2,1H3,(H,23,24)
• InChIKey: OIAWQCKKMPDZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7373878
• LogD (pH = 7.4): 1.7374543
• Log P: 1.7374552
• Molar Refractivity: 110.8691 cm^3
• Polarizability: 42.5063 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.66
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4