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

• ChemBase ID: 499455
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-2-24-11-9-16(13-20(24)26)21(27)25-10-5-6-15(14-25)12-19-22-17-7-3-4-8-18(17)23-19/h3-4,7-9,11,13,15H,2,5-6,10,12,14H2,1H3,(H,22,23)
• InChIKey: VPGSDODVAVOVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3832737
• LogD (pH = 7.4): 1.614356
• Log P: 1.6183896
• Molar Refractivity: 104.9509 cm^3
• Polarizability: 40.903793 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -3.1
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4