3-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 424048
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC(c2c(c3cc(OC)ccc3)cn[nH]2)CC1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C22H24N4O3/c1-14-6-7-18(21(27)24-14)22(28)26-10-8-15(9-11-26)20-19(13-23-25-20)16-4-3-5-17(12-16)29-2/h3-7,12-13,15H,8-11H2,1-2H3,(H,23,25)(H,24,27)
• InChIKey: SYXYLJZTQWFGFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-6-methyl-1H-pyridin-2-one
• Synonyms: 3-({4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.751219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3534936
• LogD (pH = 7.4): 1.3533897
• Log P: 1.3535619
• Molar Refractivity: 113.5812 cm^3
• Polarizability: 43.175167 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: 1.48
• LOG S: -3.33
• Polar Surface Area: 91.08 Å^2
• Rotatable Bonds: 4