N,N-dimethyl-2-{[1-(2-methylpropyl)piperidin-4-yl]amino}ethane-1-sulfonamide

• ChemBase ID: 777087
• Molecular Formular: C13H29N3O2S
• Molecular Mass: 291.45326
• Monoisotopic Mass: 291.19804818
• SMILES: S(=O)(=O)(N(C)C)CCNC1CCN(CC1)CC(C)C
• Canonical SMILES: CC(CN1CCC(CC1)NCCS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C13H29N3O2S/c1-12(2)11-16-8-5-13(6-9-16)14-7-10-19(17,18)15(3)4/h12-14H,5-11H2,1-4H3
• InChIKey: IXRLWQNWPIDTQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{[1-(2-methylpropyl)piperidin-4-yl]amino}ethane-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-2-{[1-(2-methylpropyl)piperidin-4-yl]amino}ethanesulfonamide
• Synonyms: 2-[(1-isobutylpiperidin-4-yl)amino]-N,N-dimethylethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.0962086
• LogD (pH = 7.4): -2.896022
• Log P: -0.029002279
• Molar Refractivity: 79.9038 cm^3
• Polarizability: 32.310062 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -1.59
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6