4-hydroxy-2-[(4-methanesulfonamidopiperidin-1-yl)methyl]quinoline-6-carboxamide

• ChemBase ID: 641369
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(NC1CCN(Cc2nc3c(cc(C(=O)N)cc3)c(c2)O)CC1)C
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-26(24,25)20-12-4-6-21(7-5-12)10-13-9-16(22)14-8-11(17(18)23)2-3-15(14)19-13/h2-3,8-9,12,20H,4-7,10H2,1H3,(H2,18,23)(H,19,22)
• InChIKey: OABUNUZJENWXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-[(4-methanesulfonamidopiperidin-1-yl)methyl]quinoline-6-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-[(4-methanesulfonamidopiperidin-1-yl)methyl]quinoline-6-carboxamide
• Synonyms: 4-hydroxy-2-({4-[(methylsulfonyl)amino]piperidin-1-yl}methyl)quinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.591827
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5914482
• LogD (pH = 7.4): -0.81009954
• Log P: -0.7740927
• Molar Refractivity: 97.4857 cm^3
• Polarizability: 39.39377 Å^3
• Polar Surface Area: 125.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.13
• LOG S: -3.16
• Polar Surface Area: 125.62 Å^2
• Rotatable Bonds: 4