(3R,5S)-1-benzyl-N-butyl-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide

• ChemBase ID: 822680
• Molecular Formular: C24H31FN2O2
• Molecular Mass: 398.5135432
• Monoisotopic Mass: 398.23695646
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccccc1
• Canonical SMILES: CCCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccccc1
• InChI: InChI=1S/C24H31FN2O2/c1-2-3-12-26-24(28)21-13-20(18-29-23-11-7-10-22(25)14-23)16-27(17-21)15-19-8-5-4-6-9-19/h4-11,14,20-21H,2-3,12-13,15-18H2,1H3,(H,26,28)/t20-,21+/m0/s1
• InChIKey: HAMNUGQUSZMZMR-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-benzyl-N-butyl-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-benzyl-N-butyl-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-benzyl-N-butyl-5-[(3-fluorophenoxy)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.190339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1252427
• LogD (pH = 7.4): 2.7141058
• Log P: 4.3309975
• Molar Refractivity: 114.1989 cm^3
• Polarizability: 44.350857 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.07
• LOG S: -4.74
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7