(3R,5S)-5-(3-fluorophenoxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase ID: 826315
• Molecular Formular: C32H33FN2O2
• Molecular Mass: 496.6150232
• Monoisotopic Mass: 496.25260653
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: Fc1cccc(c1)OC[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C32H33FN2O2/c33-30-11-6-12-31(19-30)37-23-26-18-29(32(36)34-16-15-24-7-2-1-3-8-24)22-35(21-26)20-25-13-14-27-9-4-5-10-28(27)17-25/h1-14,17,19,26,29H,15-16,18,20-23H2,(H,34,36)/t26-,29+/m0/s1
• InChIKey: PLYXZUKIKCZOSS-LITSAYRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-(3-fluorophenoxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-5-(3-fluorophenoxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(2-naphthylmethyl)-N-(2-phenylethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.200427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7289488
• LogD (pH = 7.4): 4.2304397
• Log P: 6.00971
• Molar Refractivity: 146.1431 cm^3
• Polarizability: 57.807472 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 6.76
• LOG S: -6.88
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9