4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazine-1-sulfonamide

• ChemBase ID: 822719
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(N1CCN(Cc2nc3c(c(c2)O)cc(cc3)C)CC1)N
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O3S/c1-11-2-3-14-13(8-11)15(20)9-12(17-14)10-18-4-6-19(7-5-18)23(16,21)22/h2-3,8-9H,4-7,10H2,1H3,(H,17,20)(H2,16,21,22)
• InChIKey: WRHAQDYDNRDVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazine-1-sulfonamide
• IUPAC Traditional name: 4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazine-1-sulfonamide
• Synonyms: 4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.213945
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.38186434
• LogD (pH = 7.4): 0.47460103
• Log P: 0.47662354
• Molar Refractivity: 87.7189 cm^3
• Polarizability: 36.146935 Å^3
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.38
• LOG S: -0.97
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 2