ethyl 1-[4-(4-hydroxyphenyl)butan-2-yl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase ID: 416702
• Molecular Formular: C26H32F3NO3
• Molecular Mass: 463.5323896
• Monoisotopic Mass: 463.23342855
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(CC2)C(CCc2ccc(cc2)O)C)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(CCc1ccc(cc1)O)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H32F3NO3/c1-3-33-24(32)25(18-21-5-4-6-22(17-21)26(27,28)29)13-15-30(16-14-25)19(2)7-8-20-9-11-23(31)12-10-20/h4-6,9-12,17,19,31H,3,7-8,13-16,18H2,1-2H3
• InChIKey: JZICHFGCCLYAKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[4-(4-hydroxyphenyl)butan-2-yl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[4-(4-hydroxyphenyl)butan-2-yl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• Synonyms: ethyl 1-[3-(4-hydroxyphenyl)-1-methylpropyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.341422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.09588
• LogD (pH = 7.4): 4.6330614
• Log P: 6.113502
• Molar Refractivity: 123.4267 cm^3
• Polarizability: 46.91151 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.69
• LOG S: -6.37
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7