N-{[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 459420
• Molecular Formular: C21H22FN3O3S2
• Molecular Mass: 447.5460832
• Monoisotopic Mass: 447.1086618
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)c2c3c(nc(c2)C)cc(cc3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C21H22FN3O3S2/c1-14-10-18(17-7-6-16(22)11-19(17)24-14)21(26)25-8-2-4-15(13-25)12-23-30(27,28)20-5-3-9-29-20/h3,5-7,9-11,15,23H,2,4,8,12-13H2,1H3
• InChIKey: NXOGTBCMENIEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-({1-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7898066
• LogD (pH = 7.4): 2.7760983
• Log P: 2.7911496
• Molar Refractivity: 113.2195 cm^3
• Polarizability: 45.113007 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.88
• LOG S: -5.76
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4