(3R,5S)-N-[2-(morpholin-4-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase ID: 677635
• Molecular Formular: C20H28F3N3O3
• Molecular Mass: 415.4498296
• Monoisotopic Mass: 415.20827643
• SMILES: C(c1cc(OC[C@H]2C[C@@H](C(=O)NCCN3CCOCC3)CNC2)ccc1)(F)(F)F
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)COc1cccc(c1)C(F)(F)F)NCCN1CCOCC1
• InChI: InChI=1S/C20H28F3N3O3/c21-20(22,23)17-2-1-3-18(11-17)29-14-15-10-16(13-24-12-15)19(27)25-4-5-26-6-8-28-9-7-26/h1-3,11,15-16,24H,4-10,12-14H2,(H,25,27)/t15-,16+/m0/s1
• InChIKey: JLOUWYPZEPOMME-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696807
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4203272
• LogD (pH = 7.4): -0.5557873
• Log P: 1.4348682
• Molar Refractivity: 103.2689 cm^3
• Polarizability: 39.53077 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.65
• LOG S: -2.6
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7