2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)-N,N-dimethylethane-1-sulfonamide

• ChemBase ID: 750600
• Molecular Formular: C18H35N3O4S
• Molecular Mass: 389.5532
• Monoisotopic Mass: 389.23482762
• SMILES: S(=O)(=O)(N(C)C)CCNCC1(C(=O)N(CCC2CCCCC2)CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNCCS(=O)(=O)N(C)C)CCC1CCCCC1
• InChI: InChI=1S/C18H35N3O4S/c1-20(2)26(24,25)14-11-19-15-18(23)10-6-12-21(17(18)22)13-9-16-7-4-3-5-8-16/h16,19,23H,3-15H2,1-2H3
• InChIKey: BQKRAEGXWPRGDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)-N,N-dimethylethane-1-sulfonamide
• IUPAC Traditional name: 2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)-N,N-dimethylethanesulfonamide
• Synonyms: 2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)-N,N-dimethylethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451824
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1152387
• LogD (pH = 7.4): -0.38321477
• Log P: 0.30278912
• Molar Refractivity: 102.375 cm^3
• Polarizability: 41.129486 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.61
• LOG S: -3.42
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 8