1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[3-(furan-2-yl)-3-phenylpropyl]piperidin-4-amine

• ChemBase ID: 315161
• Molecular Formular: C26H34N4O3S
• Molecular Mass: 482.63816
• Monoisotopic Mass: 482.23516197
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(CC2)NCCC(c2occc2)c2ccccc2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)Nc1ccc(cc1)N1CCC(CC1)NCCC(c1ccco1)c1ccccc1)C
• InChI: InChI=1S/C26H34N4O3S/c1-29(2)34(31,32)28-23-10-12-24(13-11-23)30-18-15-22(16-19-30)27-17-14-25(26-9-6-20-33-26)21-7-4-3-5-8-21/h3-13,20,22,25,27-28H,14-19H2,1-2H3
• InChIKey: MEDDQNPINUUEQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[3-(furan-2-yl)-3-phenylpropyl]piperidin-4-amine
• IUPAC Traditional name: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[3-(furan-2-yl)-3-phenylpropyl]piperidin-4-amine
• Synonyms: N'-[4-(4-{[3-(2-furyl)-3-phenylpropyl]amino}-1-piperidinyl)phenyl]-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.058223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30613095
• LogD (pH = 7.4): 0.29601136
• Log P: 2.9503038
• Molar Refractivity: 136.9744 cm^3
• Polarizability: 53.481342 Å^3
• Polar Surface Area: 77.82 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: 3.99
• LOG S: -6.32
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 8