3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase ID: 733093
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H22N4O2/c1-24-14-11-22-19(24)16-9-12-25(13-10-16)21(27)17-7-8-18(23-20(17)26)15-5-3-2-4-6-15/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,23,26)
• InChIKey: VBQWIHMQEKECEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
• Synonyms: 3-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-6-phenylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34449208
• LogD (pH = 7.4): 1.0070077
• Log P: 1.040392
• Molar Refractivity: 105.5067 cm^3
• Polarizability: 39.299953 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.87
• LOG S: -2.59
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3