4-(4-cyclohexanecarbonylpiperazine-1-carbonyl)-7-fluoro-2-methylquinoline

• ChemBase ID: 833447
• Molecular Formular: C22H26FN3O2
• Molecular Mass: 383.4591432
• Monoisotopic Mass: 383.20090531
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCN(C(=O)C2CCCCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCN(CC1)C(=O)C1CCCCC1)C
• InChI: InChI=1S/C22H26FN3O2/c1-15-13-19(18-8-7-17(23)14-20(18)24-15)22(28)26-11-9-25(10-12-26)21(27)16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3
• InChIKey: FXYDDICBVGPRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclohexanecarbonylpiperazine-1-carbonyl)-7-fluoro-2-methylquinoline
• IUPAC Traditional name: 4-(4-cyclohexanecarbonylpiperazine-1-carbonyl)-7-fluoro-2-methylquinoline
• Synonyms: 4-{[4-(cyclohexylcarbonyl)-1-piperazinyl]carbonyl}-7-fluoro-2-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8893416
• LogD (pH = 7.4): 2.8904667
• Log P: 2.8904812
• Molar Refractivity: 105.1825 cm^3
• Polarizability: 41.203106 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -4.16
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2