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

• ChemBase ID: 723340
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H24N4O2/c1-12-6-4-8-16-18(12)24-19(23-16)15-7-5-9-25(11-15)21(27)17-13(2)10-14(3)22-20(17)26/h4,6,8,10,15H,5,7,9,11H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: OJTJCOPVZZWCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.007606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6965712
• LogD (pH = 7.4): 2.0314074
• Log P: 2.0383024
• Molar Refractivity: 105.8709 cm^3
• Polarizability: 40.82511 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.83
• LOG S: -3.42
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 2