(3R,5S)-1-benzyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase ID: 850053
• Molecular Formular: C28H36F3N3O2
• Molecular Mass: 503.5995496
• Monoisotopic Mass: 503.27596207
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccccc1
• Canonical SMILES: CN1CCCC1CCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccccc1
• InChI: InChI=1S/C28H36F3N3O2/c1-33-14-6-10-25(33)12-13-32-27(35)23-15-22(18-34(19-23)17-21-7-3-2-4-8-21)20-36-26-11-5-9-24(16-26)28(29,30)31/h2-5,7-9,11,16,22-23,25H,6,10,12-15,17-20H2,1H3,(H,32,35)/t22-,23+,25?/m0/s1
• InChIKey: NCIHLODGBQIQQT-YGHPRADISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-benzyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-benzyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-benzyl-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.952894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2690754
• LogD (pH = 7.4): 0.7090708
• Log P: 4.286414
• Molar Refractivity: 136.1783 cm^3
• Polarizability: 51.96143 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.71
• LOG S: -5.02
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9