3-[(oxan-4-yl)sulfamoyl]-N-(piperidin-4-ylmethyl)benzamide

• ChemBase ID: 528705
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(NC1CCOCC1)c1cc(C(=O)NCC2CCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCOCC1)NCC1CCNCC1
• InChI: InChI=1S/C18H27N3O4S/c22-18(20-13-14-4-8-19-9-5-14)15-2-1-3-17(12-15)26(23,24)21-16-6-10-25-11-7-16/h1-3,12,14,16,19,21H,4-11,13H2,(H,20,22)
• InChIKey: LTPWDTFXHOQIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxan-4-yl)sulfamoyl]-N-(piperidin-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-[(oxan-4-yl)sulfamoyl]-N-(piperidin-4-ylmethyl)benzamide
• Synonyms: N-(piperidin-4-ylmethyl)-3-[(tetrahydro-2H-pyran-4-ylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.65258
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.275962
• LogD (pH = 7.4): -2.571267
• Log P: -0.64760226
• Molar Refractivity: 100.5376 cm^3
• Polarizability: 39.490574 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.65
• LOG S: -2.54
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5