ethyl 4-[(4-{[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 840876
• Molecular Formular: C26H33ClFN3O5S
• Molecular Mass: 554.0737232
• Monoisotopic Mass: 553.18134807
• SMILES: S(=O)(=O)(N1CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)S(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C26H33ClFN3O5S/c1-2-35-26(32)30-14-12-29(13-15-30)17-20-5-7-22(8-6-20)36-19-21-4-3-11-31(18-21)37(33,34)23-9-10-25(28)24(27)16-23/h5-10,16,21H,2-4,11-15,17-19H2,1H3
• InChIKey: KPDLXNYANZZNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-{[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-{[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-[4-({1-[(3-chloro-4-fluorophenyl)sulfonyl]-3-piperidinyl}methoxy)benzyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8486156
• LogD (pH = 7.4): 3.8638773
• Log P: 3.9192538
• Molar Refractivity: 140.9701 cm^3
• Polarizability: 55.272255 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 5.75
• LOG S: -5.75
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 6