ethyl 4-{[1-(4-benzenesulfonamidophenyl)piperidin-4-yl]amino}piperidine-1-carboxylate

• ChemBase ID: 460510
• Molecular Formular: C25H34N4O4S
• Molecular Mass: 486.62686
• Monoisotopic Mass: 486.23007659
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NC3CCN(C(=O)OCC)CC3)CC2)cc1)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1ccc(cc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H34N4O4S/c1-2-33-25(30)29-18-14-21(15-19-29)26-20-12-16-28(17-13-20)23-10-8-22(9-11-23)27-34(31,32)24-6-4-3-5-7-24/h3-11,20-21,26-27H,2,12-19H2,1H3
• InChIKey: DVJQTOCCMIVHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[1-(4-benzenesulfonamidophenyl)piperidin-4-yl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[1-(4-benzenesulfonamidophenyl)piperidin-4-yl]amino}piperidine-1-carboxylate
• Synonyms: ethyl 4-[(1-{4-[(phenylsulfonyl)amino]phenyl}-4-piperidinyl)amino]-1-piperidinecarboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 2.93
• LOG S: -5.57

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 8.355314
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7482533
• LogD (pH = 7.4): 0.41954193
• Log P: 1.3150122
• Molar Refractivity: 133.5697 cm^3
• Polarizability: 52.24544 Å^3
• Polar Surface Area: 90.98 Å^2