8-fluoro-2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}quinoline

• ChemBase ID: 539824
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)c2nc3c(F)cccc3cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C20H21FN4O2/c1-12(2)18-23-19(27-24-18)14-6-4-10-25(11-14)20(26)16-9-8-13-5-3-7-15(21)17(13)22-16/h3,5,7-9,12,14H,4,6,10-11H2,1-2H3
• InChIKey: IOJNNQAHASDKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}quinoline
• IUPAC Traditional name: 8-fluoro-2-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 8-fluoro-2-{[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.000402
• LogD (pH = 7.4): 4.0004025
• Log P: 4.0004025
• Molar Refractivity: 99.2203 cm^3
• Polarizability: 38.085506 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.79
• LOG S: -3.42
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3