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

• ChemBase ID: 441310
• Molecular Formular: C21H28N4O4S
• Molecular Mass: 432.53642
• Monoisotopic Mass: 432.1831264
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCc3c(cncc3)C)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)NCc1ccncc1C
• InChI: InChI=1S/C21H28N4O4S/c1-16-14-22-10-7-18(16)15-23-21(26)17-5-4-6-20(13-17)29-19-8-11-25(12-9-19)30(27,28)24(2)3/h4-7,10,13-14,19H,8-9,11-12,15H2,1-3H3,(H,23,26)
• InChIKey: GLZXPMIOTDUAJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.547425
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3744115
• LogD (pH = 7.4): 0.64478946
• Log P: 0.65015
• Molar Refractivity: 115.8846 cm^3
• Polarizability: 45.161697 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.95
• LOG S: -5.5
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 5