dimethyl({[1-(thiophen-3-ylmethyl)piperidin-3-yl]methyl}sulfamoyl)amine

• ChemBase ID: 508854
• Molecular Formular: C13H23N3O2S2
• Molecular Mass: 317.47062
• Monoisotopic Mass: 317.12316899
• SMILES: S(=O)(=O)(NCC1CN(Cc2cscc2)CCC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCC1CCCN(C1)Cc1cscc1)C
• InChI: InChI=1S/C13H23N3O2S2/c1-15(2)20(17,18)14-8-12-4-3-6-16(9-12)10-13-5-7-19-11-13/h5,7,11-12,14H,3-4,6,8-10H2,1-2H3
• InChIKey: HVXGOHOJPKCIES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[1-(thiophen-3-ylmethyl)piperidin-3-yl]methyl}sulfamoyl)amine
• IUPAC Traditional name: dimethyl({[1-(thiophen-3-ylmethyl)piperidin-3-yl]methyl}sulfamoyl)amine
• Synonyms: N,N-dimethyl-N'-{[1-(3-thienylmethyl)piperidin-3-yl]methyl}sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.468048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6880418
• LogD (pH = 7.4): 0.06713241
• Log P: 0.71360296
• Molar Refractivity: 83.4204 cm^3
• Polarizability: 33.207176 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.77
• LOG S: -1.17
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4