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

• ChemBase ID: 759685
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2cc(=O)n(cc2)CC)CCC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-2-23-11-9-14(12-18(23)25)20(26)24-10-5-6-15(13-24)19-21-16-7-3-4-8-17(16)22-19/h3-4,7-9,11-12,15H,2,5-6,10,13H2,1H3,(H,21,22)
• InChIKey: TYASTPHHADTLMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1-ethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1-ethylpyridin-2-one
• Synonyms: 4-{[3-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-1-ethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3091626
• LogD (pH = 7.4): 1.5044949
• Log P: 1.5077418
• Molar Refractivity: 100.2988 cm^3
• Polarizability: 39.06028 Å^3
• Polar Surface Area: 69.3 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: 1.24
• LOG S: -2.81
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3