4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(1-ethyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase ID: 534678
• Molecular Formular: C20H29N5O4S
• Molecular Mass: 435.54036
• Monoisotopic Mass: 435.19402543
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2n(ccn2)CC)cc1)N(C)C
• Canonical SMILES: CCn1ccnc1CNC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H29N5O4S/c1-4-24-14-11-21-19(24)15-22-20(26)16-5-7-17(8-6-16)29-18-9-12-25(13-10-18)30(27,28)23(2)3/h5-8,11,14,18H,4,9-10,12-13,15H2,1-3H3,(H,22,26)
• InChIKey: KDXPJDPVZISICF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(1-ethyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC Traditional name: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(1-ethylimidazol-2-yl)methyl]benzamide
• Synonyms: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.968264
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6478387
• LogD (pH = 7.4): -0.12729105
• Log P: -0.11041851
• Molar Refractivity: 114.9274 cm^3
• Polarizability: 44.73823 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.37
• LOG S: -5.35
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 5