7-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 621511
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)C(c2nccs2)CCCC1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C17H18N4O2S/c22-15-10-19-12-5-4-11(9-13(12)20-15)17(23)21-7-2-1-3-14(21)16-18-6-8-24-16/h4-6,8-9,14,19H,1-3,7,10H2,(H,20,22)
• InChIKey: HDDXCGZVWJPKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]carbonyl}-3,4-dihydroquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.865788
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2016375
• LogD (pH = 7.4): 1.201807
• Log P: 1.2018105
• Molar Refractivity: 94.4628 cm^3
• Polarizability: 34.35102 Å^3
• Polar Surface Area: 74.33 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: 0.77
• LOG S: -2.35
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 2