N-cycloheptyl-3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 538202
• Molecular Formular: C21H33N3O4S
• Molecular Mass: 423.56942
• Monoisotopic Mass: 423.21917755
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NC3CCCCCC3)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)NC1CCCCCC1
• InChI: InChI=1S/C21H33N3O4S/c1-23(2)29(26,27)24-14-12-19(13-15-24)28-20-11-7-8-17(16-20)21(25)22-18-9-5-3-4-6-10-18/h7-8,11,16,18-19H,3-6,9-10,12-15H2,1-2H3,(H,22,25)
• InChIKey: DBQNDIBEOPEMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-cycloheptyl-3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-cycloheptyl-3-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8737656
• LogD (pH = 7.4): 1.873767
• Log P: 1.8737671
• Molar Refractivity: 114.0029 cm^3
• Polarizability: 45.0188 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.62
• LOG S: -6.26
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4