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

• ChemBase ID: 738386
• Molecular Formular: C27H34F3N3O5S
• Molecular Mass: 569.6361696
• Monoisotopic Mass: 569.21712686
• SMILES: S(=O)(=O)(N1CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C27H34F3N3O5S/c1-2-37-26(34)32-15-13-31(14-16-32)18-21-8-10-24(11-9-21)38-20-22-5-4-12-33(19-22)39(35,36)25-7-3-6-23(17-25)27(28,29)30/h3,6-11,17,22H,2,4-5,12-16,18-20H2,1H3
• InChIKey: ZHJUGTUBCOWASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9797175
• LogD (pH = 7.4): 3.9949794
• Log P: 4.0503554
• Molar Refractivity: 141.9226 cm^3
• Polarizability: 54.72635 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 5.78
• LOG S: -6.17
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 6