ethyl 3-benzyl-1-(oxan-4-yl)piperidine-3-carboxylate

• ChemBase ID: 864001
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: C1(C(=O)OCC)(CN(C2CCOCC2)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C20H29NO3/c1-2-24-19(22)20(15-17-7-4-3-5-8-17)11-6-12-21(16-20)18-9-13-23-14-10-18/h3-5,7-8,18H,2,6,9-16H2,1H3
• InChIKey: TWKMWHAQZZEOFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-(oxan-4-yl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-(oxan-4-yl)piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4117669
• LogD (pH = 7.4): 0.70061463
• Log P: 3.0174627
• Molar Refractivity: 95.4062 cm^3
• Polarizability: 37.63561 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -1.91
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4