N-{[1-(dimethylsulfamoyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase ID: 530243
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C21H27N3O3S/c1-23(2)28(26,27)24-14-6-7-17(16-24)15-22-21(25)20-12-10-19(11-13-20)18-8-4-3-5-9-18/h3-5,8-13,17H,6-7,14-16H2,1-2H3,(H,22,25)
• InChIKey: KRNBNMXWUPNRNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(dimethylsulfamoyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC Traditional name: N-{[1-(dimethylsulfamoyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• Synonyms: N-({1-[(dimethylamino)sulfonyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9369804
• LogD (pH = 7.4): 1.936982
• Log P: 1.936982
• Molar Refractivity: 111.7799 cm^3
• Polarizability: 44.943096 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -6.11
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4