N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-4-sulfamoylbenzamide

• ChemBase ID: 842278
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC2CCN(CC3OCCC3)CC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C17H25N3O4S/c18-25(22,23)16-5-3-13(4-6-16)17(21)19-14-7-9-20(10-8-14)12-15-2-1-11-24-15/h3-6,14-15H,1-2,7-12H2,(H,19,21)(H2,18,22,23)
• InChIKey: JQOYCCYNTOKIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: -0.4
• LOG S: -2.85

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.966073
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8028855
• LogD (pH = 7.4): -1.0585716
• Log P: -0.06708796
• Molar Refractivity: 95.8968 cm^3
• Polarizability: 37.65788 Å^3
• Polar Surface Area: 101.73 Å^2