N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl}quinoline-8-sulfonamide

• ChemBase ID: 674008
• Molecular Formular: C22H23N5O3S
• Molecular Mass: 437.51472
• Monoisotopic Mass: 437.15216062
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC1CN(Cc2c3c(non3)ccc2)CCC1
• Canonical SMILES: O=S(=O)(c1cccc2c1nccc2)NCC1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C22H23N5O3S/c28-31(29,20-10-2-6-17-8-3-11-23-22(17)20)24-13-16-5-4-12-27(14-16)15-18-7-1-9-19-21(18)26-30-25-19/h1-3,6-11,16,24H,4-5,12-15H2
• InChIKey: PKJOVCZDCRFLSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl}quinoline-8-sulfonamide
• IUPAC Traditional name: N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl}quinoline-8-sulfonamide
• Synonyms: N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-piperidinyl]methyl}-8-quinolinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.531225
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.11509993
• LogD (pH = 7.4): 1.874289
• Log P: 2.4241018
• Molar Refractivity: 117.8936 cm^3
• Polarizability: 48.14513 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.7
• LOG S: -2.94
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 5