N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide

• ChemBase ID: 403212
• Molecular Formular: C28H31ClFN3O2
• Molecular Mass: 496.0160432
• Monoisotopic Mass: 495.20888315
• SMILES: c1(c(CN(C(=O)CCC=C)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)Cl)N1CCC(CC1)O
• Canonical SMILES: C=CCCC(=O)N(Cc1cc2ccc(cc2nc1N1CCC(CC1)O)Cl)CCc1ccc(cc1)F
• InChI: InChI=1S/C28H31ClFN3O2/c1-2-3-4-27(35)33(14-11-20-5-9-24(30)10-6-20)19-22-17-21-7-8-23(29)18-26(21)31-28(22)32-15-12-25(34)13-16-32/h2,5-10,17-18,25,34H,1,3-4,11-16,19H2
• InChIKey: JZXXTILAYOJZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide
• IUPAC Traditional name: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide
• Synonyms: N-{[7-chloro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.312452
• LogD (pH = 7.4): 5.36461
• Log P: 5.365319
• Molar Refractivity: 139.5214 cm^3
• Polarizability: 53.975616 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.18
• LOG S: -7.66
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 9