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

• ChemBase ID: 344728
• Molecular Formular: C20H29N5O4S
• Molecular Mass: 435.54036
• Monoisotopic Mass: 435.19402543
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCCCn3cncc3)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)NCCCn1ccnc1
• InChI: InChI=1S/C20H29N5O4S/c1-23(2)30(27,28)25-12-7-18(8-13-25)29-19-6-3-5-17(15-19)20(26)22-9-4-11-24-14-10-21-16-24/h3,5-6,10,14-16,18H,4,7-9,11-13H2,1-2H3,(H,22,26)
• InChIKey: JYXQVVJQFPBADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.601005
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9360231
• LogD (pH = 7.4): -0.4718508
• Log P: -0.40318543
• Molar Refractivity: 115.1936 cm^3
• Polarizability: 44.818707 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.28
• LOG S: -5.7
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 7