N-[2-(methylsulfamoyl)ethyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide

• ChemBase ID: 490097
• Molecular Formular: C15H29N3O3S
• Molecular Mass: 331.47406
• Monoisotopic Mass: 331.1929628
• SMILES: S(=O)(=O)(CCNC(=O)C1(N2CCCCC2)CCCCC1)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)C1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C15H29N3O3S/c1-16-22(20,21)13-10-17-14(19)15(8-4-2-5-9-15)18-11-6-3-7-12-18/h16H,2-13H2,1H3,(H,17,19)
• InChIKey: NKGHNTYMQQTEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylsulfamoyl)ethyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• IUPAC Traditional name: N-[2-(methylsulfamoyl)ethyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• Synonyms: N-{2-[(methylamino)sulfonyl]ethyl}-1-piperidin-1-ylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.192229
• LogD (pH = 7.4): -0.43172774
• Log P: 0.63176084
• Molar Refractivity: 87.106 cm^3
• Polarizability: 34.976597 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.29
• LOG S: -3.57
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5