ethyl 4-[(4-{[1-(2-chlorobenzenesulfonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 566964
• Molecular Formular: C26H34ClN3O5S
• Molecular Mass: 536.08326
• Monoisotopic Mass: 535.19076988
• SMILES: S(=O)(=O)(N1CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1)c1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)S(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C26H34ClN3O5S/c1-2-34-26(31)29-16-14-28(15-17-29)18-21-9-11-23(12-10-21)35-20-22-6-5-13-30(19-22)36(32,33)25-8-4-3-7-24(25)27/h3-4,7-12,22H,2,5-6,13-20H2,1H3
• InChIKey: QLGHGRAUKDWOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-{[1-(2-chlorobenzenesulfonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-{[1-(2-chlorobenzenesulfonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-[4-({1-[(2-chlorophenyl)sulfonyl]-3-piperidinyl}methoxy)benzyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7059138
• LogD (pH = 7.4): 3.7211754
• Log P: 3.776552
• Molar Refractivity: 140.7537 cm^3
• Polarizability: 55.553482 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: 5.31
• LOG S: -5.01
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 6