4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-7-fluoro-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 723089
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: C(=O)(C1c2c(NC(=O)C1)cc(cc2)F)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C1CC(=O)Nc2c1ccc(c2)F
• InChI: InChI=1S/C20H23FN4O2/c1-2-24-10-7-22-19(24)13-5-8-25(9-6-13)20(27)16-12-18(26)23-17-11-14(21)3-4-15(16)17/h3-4,7,10-11,13,16H,2,5-6,8-9,12H2,1H3,(H,23,26)
• InChIKey: QJORKELHZOGWCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-7-fluoro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-7-fluoro-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69474936
• LogD (pH = 7.4): 1.3464543
• Log P: 1.3772557
• Molar Refractivity: 101.0948 cm^3
• Polarizability: 37.559734 Å^3
• Polar Surface Area: 67.23 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: 1.64
• LOG S: -3.3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3