(3R,5S)-N-(2-hydroxyethyl)-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase ID: 792566
• Molecular Formular: C22H26F3N3O3
• Molecular Mass: 437.4553496
• Monoisotopic Mass: 437.19262637
• SMILES: [C@H]1(C(=O)NCCO)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccncc1
• Canonical SMILES: OCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccncc1
• InChI: InChI=1S/C22H26F3N3O3/c23-22(24,25)19-2-1-3-20(11-19)31-15-17-10-18(21(30)27-8-9-29)14-28(13-17)12-16-4-6-26-7-5-16/h1-7,11,17-18,29H,8-10,12-15H2,(H,27,30)/t17-,18+/m0/s1
• InChIKey: RECHKTDCQXNBIK-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-(2-hydroxyethyl)-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-(2-hydroxyethyl)-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-(2-hydroxyethyl)-1-(4-pyridinylmethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.366831
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0576024
• LogD (pH = 7.4): 0.69311434
• Log P: 1.8344707
• Molar Refractivity: 110.218 cm^3
• Polarizability: 41.803806 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.51
• LOG S: -3.67
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 8