1-ethyl-4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 755657
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2cc(=O)n(cc2)CC)CCCC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H21FN4O2/c1-2-24-10-8-13(11-18(24)26)20(27)25-9-4-3-5-17(25)19-22-15-7-6-14(21)12-16(15)23-19/h6-8,10-12,17H,2-5,9H2,1H3,(H,22,23)
• InChIKey: OTNFVBXOXGLFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridin-2-one
• Synonyms: 1-ethyl-4-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8525605
• LogD (pH = 7.4): 1.9601219
• Log P: 1.9617314
• Molar Refractivity: 100.2592 cm^3
• Polarizability: 38.718754 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: 1.51
• LOG S: -3.18
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3