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

• ChemBase ID: 605908
• Molecular Formular: C18H29N3O4S2
• Molecular Mass: 415.57056
• Monoisotopic Mass: 415.15994842
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCCCSC)ccc2)CC1)N(C)C
• Canonical SMILES: CSCCCNC(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H29N3O4S2/c1-20(2)27(23,24)21-11-8-16(9-12-21)25-17-7-4-6-15(14-17)18(22)19-10-5-13-26-3/h4,6-7,14,16H,5,8-13H2,1-3H3,(H,19,22)
• InChIKey: OWTUNKBIHAYYDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 0.6381642
• Molar Refractivity: 110.225 cm^3
• Polarizability: 43.29648 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.601407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.63816273
• LogD (pH = 7.4): 0.6381642

供应商提供(Chembridge)

• Log P: 1.22
• LOG S: -6.02
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1