ethyl({2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}sulfamoyl)methylamine

• ChemBase ID: 694570
• Molecular Formular: C15H27N3O3S
• Molecular Mass: 329.45818
• Monoisotopic Mass: 329.17731274
• SMILES: S(=O)(=O)(N(CC)C)NCCC1CN(Cc2occc2)CCC1
• Canonical SMILES: CCN(S(=O)(=O)NCCC1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C15H27N3O3S/c1-3-17(2)22(19,20)16-9-8-14-6-4-10-18(12-14)13-15-7-5-11-21-15/h5,7,11,14,16H,3-4,6,8-10,12-13H2,1-2H3
• InChIKey: XILBEOUOLSXMSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}sulfamoyl)methylamine
• IUPAC Traditional name: ethyl({2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}sulfamoyl)methylamine
• Synonyms: N-ethyl-N'-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}-N-methylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.671233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1071236
• LogD (pH = 7.4): -0.3528875
• Log P: 0.75322753
• Molar Refractivity: 88.1539 cm^3
• Polarizability: 35.098392 Å^3
• Polar Surface Area: 65.79 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: 1.19
• LOG S: -1.61
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 6