1-cyclohexyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-4-carboxamide

• ChemBase ID: 419387
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: C(=O)(N[C@@H](Cc1ccccc1)CO)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: OC[C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H32N2O2/c24-16-19(15-17-7-3-1-4-8-17)22-21(25)18-11-13-23(14-12-18)20-9-5-2-6-10-20/h1,3-4,7-8,18-20,24H,2,5-6,9-16H2,(H,22,25)/t19-/m0/s1
• InChIKey: PGMBMTUNMFBLQT-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]piperidine-4-carboxamide
• Synonyms: N-[(1S)-1-benzyl-2-hydroxyethyl]-1-cyclohexyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023988
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6064508
• LogD (pH = 7.4): 0.21989286
• Log P: 2.8620834
• Molar Refractivity: 101.4332 cm^3
• Polarizability: 39.853256 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.16
• LOG S: -4.41
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6