(3R,5S)-N-[3-(dimethylamino)propyl]-1-(2-methylpropyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase ID: 576049
• Molecular Formular: C23H36F3N3O2
• Molecular Mass: 443.5460496
• Monoisotopic Mass: 443.27596207
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)CC(C)C
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)CC(C)C)C
• InChI: InChI=1S/C23H36F3N3O2/c1-17(2)13-29-14-18(11-19(15-29)22(30)27-9-6-10-28(3)4)16-31-21-8-5-7-20(12-21)23(24,25)26/h5,7-8,12,17-19H,6,9-11,13-16H2,1-4H3,(H,27,30)/t18-,19+/m0/s1
• InChIKey: YVCACEARJNSGDI-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4165494
• LogD (pH = 7.4): -0.8946681
• Log P: 3.3406794
• Molar Refractivity: 118.0987 cm^3
• Polarizability: 44.978558 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.34
• LOG S: -4.22
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8