N-[2-(dimethylsulfamoyl)ethyl]-1-(propan-2-yl)piperidine-3-carboxamide

• ChemBase ID: 850153
• Molecular Formular: C13H27N3O3S
• Molecular Mass: 305.43678
• Monoisotopic Mass: 305.17731274
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)C1CN(C(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H27N3O3S/c1-11(2)16-8-5-6-12(10-16)13(17)14-7-9-20(18,19)15(3)4/h11-12H,5-10H2,1-4H3,(H,14,17)
• InChIKey: BOUISWBSIBHUFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylsulfamoyl)ethyl]-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(dimethylsulfamoyl)ethyl]-1-isopropylpiperidine-3-carboxamide
• Synonyms: N-{2-[(dimethylamino)sulfonyl]ethyl}-1-isopropylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9257934
• LogD (pH = 7.4): -2.8065455
• Log P: -0.4979291
• Molar Refractivity: 80.1174 cm^3
• Polarizability: 32.026817 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.39
• LOG S: -1.76
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5