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

• ChemBase ID: 418736
• Molecular Formular: C25H31FN2O2
• Molecular Mass: 410.5242432
• Monoisotopic Mass: 410.23695646
• SMILES: [C@H]1(C(=O)NC2CCCC2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccccc1
• Canonical SMILES: Fc1cccc(c1)OC[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)NC1CCCC1
• InChI: InChI=1S/C25H31FN2O2/c26-22-9-6-12-24(14-22)30-18-20-13-21(25(29)27-23-10-4-5-11-23)17-28(16-20)15-19-7-2-1-3-8-19/h1-3,6-9,12,14,20-21,23H,4-5,10-11,13,15-18H2,(H,27,29)/t20-,21+/m0/s1
• InChIKey: CMNWEUGLOXRTCR-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.037009
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1847914
• LogD (pH = 7.4): 2.7991874
• Log P: 4.3618007
• Molar Refractivity: 116.7385 cm^3
• Polarizability: 45.46381 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.96
• LOG S: -5.0
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7