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

• ChemBase ID: 433724
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)Cc3ccccc3)CC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-15-11-18(13-21(27)23-15)22(28)26-9-7-17(8-10-26)20-14-19(24-25-20)12-16-5-3-2-4-6-16/h2-6,11,13-14,17H,7-10,12H2,1H3,(H,23,27)(H,24,25)
• InChIKey: ZQLFBDFZEUDEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.966786
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6770462
• LogD (pH = 7.4): 1.6774182
• Log P: 1.6775286
• Molar Refractivity: 111.2201 cm^3
• Polarizability: 41.06442 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -3.44
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 4