(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase ID: 767795
• Molecular Formular: C27H36F3N3O4
• Molecular Mass: 523.5876496
• Monoisotopic Mass: 523.26579131
• SMILES: [C@H]1(C(=O)NCCN(C)C)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)NCCN(C)C
• InChI: InChI=1S/C27H36F3N3O4/c1-32(2)11-10-31-26(34)21-12-20(18-37-23-7-5-6-22(14-23)27(28,29)30)16-33(17-21)15-19-8-9-24(35-3)25(13-19)36-4/h5-9,13-14,20-21H,10-12,15-18H2,1-4H3,(H,31,34)/t20-,21+/m0/s1
• InChIKey: NWBRINYJTXHZRO-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-(3,4-dimethoxybenzyl)-N-[2-(dimethylamino)ethyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442293
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.250105
• LogD (pH = 7.4): 1.2613157
• Log P: 3.445547
• Molar Refractivity: 137.0281 cm^3
• Polarizability: 52.269043 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.02
• LOG S: -3.49
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 8