(3R,5S)-1-benzyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase ID: 599589
• Molecular Formular: C28H33N3O2
• Molecular Mass: 443.58052
• Monoisotopic Mass: 443.25727731
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C28H33N3O2/c1-22-12-13-27(17-30-22)33-21-25-16-26(20-31(19-25)18-24-10-6-3-7-11-24)28(32)29-15-14-23-8-4-2-5-9-23/h2-13,17,25-26H,14-16,18-21H2,1H3,(H,29,32)/t25-,26+/m0/s1
• InChIKey: SMRYTRVGSMCRQV-IZZNHLLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-benzyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-benzyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(2-phenylethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-benzyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-(2-phenylethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.602872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4543048
• LogD (pH = 7.4): 2.198996
• Log P: 3.7912288
• Molar Refractivity: 131.9111 cm^3
• Polarizability: 51.50647 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.8
• LOG S: -5.52
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9