2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 509807
• Molecular Formular: C32H33F3N4O2S
• Molecular Mass: 594.6902296
• Monoisotopic Mass: 594.22763198
• SMILES: C(c1cc(N2CCN(C(=O)COc3c(CN(C(c4nccs4)C)C)cc(cc3)c3ccccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C(c1nccs1)C)Cc1cc(ccc1OCC(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C32H33F3N4O2S/c1-23(31-36-13-18-42-31)37(2)21-26-19-25(24-7-4-3-5-8-24)11-12-29(26)41-22-30(40)39-16-14-38(15-17-39)28-10-6-9-27(20-28)32(33,34)35/h3-13,18-20,23H,14-17,21-22H2,1-2H3
• InChIKey: DMRLTVROGJDPFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethanone
• Synonyms: N-methyl-N-{[4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}ethoxy)-3-biphenylyl]methyl}-1-(1,3-thiazol-2-yl)ethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 5.24
• LOG S: -6.96
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 5.09791
• LogD (pH = 7.4): 6.109164
• Log P: 6.163874
• Molar Refractivity: 160.0645 cm^3
• Polarizability: 61.38418 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 16.562319
• H Acceptors: 5
• H Donor: 0