N-{[1-(dimethylsulfamoyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide

• ChemBase ID: 817446
• Molecular Formular: C16H22F3N3O3S
• Molecular Mass: 393.4243896
• Monoisotopic Mass: 393.13339724
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2cc(C(F)(F)F)ccc2)CCC1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H22F3N3O3S/c1-21(2)26(24,25)22-8-4-5-12(11-22)10-20-15(23)13-6-3-7-14(9-13)16(17,18)19/h3,6-7,9,12H,4-5,8,10-11H2,1-2H3,(H,20,23)
• InChIKey: YXYNRFGZVXEFKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.586354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1676035
• LogD (pH = 7.4): 1.167605
• Log P: 1.1676052
• Molar Refractivity: 92.6174 cm^3
• Polarizability: 35.227238 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: 1.68
• LOG S: -5.72
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3