3-(piperidin-3-yl)-N-[(4-sulfamoylphenyl)methyl]benzamide

• ChemBase ID: 527612
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2cc(C3CNCCC3)ccc2)cc1)N
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H23N3O3S/c20-26(24,25)18-8-6-14(7-9-18)12-22-19(23)16-4-1-3-15(11-16)17-5-2-10-21-13-17/h1,3-4,6-9,11,17,21H,2,5,10,12-13H2,(H,22,23)(H2,20,24,25)
• InChIKey: QSZXSGAIZPGALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-3-yl)-N-[(4-sulfamoylphenyl)methyl]benzamide
• IUPAC Traditional name: 3-(piperidin-3-yl)-N-[(4-sulfamoylphenyl)methyl]benzamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.406127
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6539369
• LogD (pH = 7.4): -0.89744425
• Log P: 1.1238912
• Molar Refractivity: 102.1476 cm^3
• Polarizability: 39.794514 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.39
• LOG S: -3.11
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 5