(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-3-(pyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine

• ChemBase ID: 505335
• Molecular Formular: C27H33F3N2O4
• Molecular Mass: 506.5571296
• Monoisotopic Mass: 506.23924221
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2cccc(c2)C(F)(F)F)C[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C27H33F3N2O4/c1-34-24-9-8-19(13-25(24)35-2)15-31-16-20(12-21(17-31)26(33)32-10-3-4-11-32)18-36-23-7-5-6-22(14-23)27(28,29)30/h5-9,13-14,20-21H,3-4,10-12,15-18H2,1-2H3/t20-,21+/m0/s1
• InChIKey: AEHPLCJXICPUDI-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-3-(pyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine
• IUPAC Traditional name: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-3-(pyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine
• Synonyms: (3R,5S)-1-(3,4-dimethoxybenzyl)-3-(1-pyrrolidinylcarbonyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.2012359
• LogD (pH = 7.4): 2.956464
• Log P: 4.056376
• Molar Refractivity: 131.4467 cm^3
• Polarizability: 50.027103 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 0
• Log P: 5.08
• LOG S: -4.08
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5