4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-ethyl-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 494403
• Molecular Formular: C22H30N4O4S
• Molecular Mass: 446.563
• Monoisotopic Mass: 446.19877646
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(Cc2ccncc2)CC)cc1)N(C)C
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C22H30N4O4S/c1-4-25(17-18-9-13-23-14-10-18)22(27)19-5-7-20(8-6-19)30-21-11-15-26(16-12-21)31(28,29)24(2)3/h5-10,13-14,21H,4,11-12,15-17H2,1-3H3
• InChIKey: PQJBAJZVBPDDRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6076104
• LogD (pH = 7.4): 0.71559304
• Log P: 0.7172126
• Molar Refractivity: 120.4887 cm^3
• Polarizability: 47.071938 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.01
• LOG S: -4.37
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 5