4-(3,3-difluoropiperidine-1-carbonyl)-6-ethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase ID: 502320
• Molecular Formular: C21H22F2N4O
• Molecular Mass: 384.4223864
• Monoisotopic Mass: 384.17616778
• SMILES: c1(C(=O)N2CC(F)(F)CCC2)c2c(nc(c3cn(nc3)C)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1CCCC(C1)(F)F
• InChI: InChI=1S/C21H22F2N4O/c1-3-14-5-6-18-16(9-14)17(10-19(25-18)15-11-24-26(2)12-15)20(28)27-8-4-7-21(22,23)13-27/h5-6,9-12H,3-4,7-8,13H2,1-2H3
• InChIKey: ITELFGGTEREJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,3-difluoropiperidine-1-carbonyl)-6-ethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 4-(3,3-difluoropiperidine-1-carbonyl)-6-ethyl-2-(1-methylpyrazol-4-yl)quinoline
• Synonyms: 4-[(3,3-difluoropiperidin-1-yl)carbonyl]-6-ethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7254777
• LogD (pH = 7.4): 3.7255564
• Log P: 3.7255573
• Molar Refractivity: 114.4803 cm^3
• Polarizability: 40.754242 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.79
• LOG S: -5.24
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3