7-chloro-4-(4,4-difluoropiperidine-1-carbonyl)-2-(1H-pyrazol-4-yl)quinoline

• ChemBase ID: 463712
• Molecular Formular: C18H15ClF2N4O
• Molecular Mass: 376.7877064
• Monoisotopic Mass: 376.09024524
• SMILES: c1(C(=O)N2CCC(CC2)(F)F)c2c(nc(c3c[nH]nc3)c1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C(=O)N1CCC(CC1)(F)F)c1c[nH]nc1
• InChI: InChI=1S/C18H15ClF2N4O/c19-12-1-2-13-14(17(26)25-5-3-18(20,21)4-6-25)8-15(24-16(13)7-12)11-9-22-23-10-11/h1-2,7-10H,3-6H2,(H,22,23)
• InChIKey: SHRKSWIYZSHYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-(4,4-difluoropiperidine-1-carbonyl)-2-(1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 7-chloro-4-(4,4-difluoropiperidine-1-carbonyl)-2-(1H-pyrazol-4-yl)quinoline
• Synonyms: 7-chloro-4-[(4,4-difluoropiperidin-1-yl)carbonyl]-2-(1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.234312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4398656
• LogD (pH = 7.4): 3.4399142
• Log P: 3.4399214
• Molar Refractivity: 93.7101 cm^3
• Polarizability: 37.300735 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -4.14
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2