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

• ChemBase ID: 776500
• Molecular Formular: C30H36F3N3O2
• Molecular Mass: 527.6209496
• Monoisotopic Mass: 527.27596207
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C30H36F3N3O2/c1-35(2)14-6-13-34-29(37)26-16-23(21-38-28-10-5-9-27(17-28)30(31,32)33)19-36(20-26)18-22-11-12-24-7-3-4-8-25(24)15-22/h3-5,7-12,15,17,23,26H,6,13-14,16,18-21H2,1-2H3,(H,34,37)/t23-,26+/m0/s1
• InChIKey: PFPGYUYIMNCGQA-JYFHCDHNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.958046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8015082
• LogD (pH = 7.4): 1.1206802
• Log P: 4.810326
• Molar Refractivity: 145.4173 cm^3
• Polarizability: 56.459236 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 6.38
• LOG S: -5.56
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9