ethyl 1-(oxan-4-yl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase ID: 367647
• Molecular Formular: C21H31NO3
• Molecular Mass: 345.47574
• Monoisotopic Mass: 345.23039386
• SMILES: N1(CCC(C(=O)OCC)(CC1)CCc1ccccc1)C1CCOCC1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C21H31NO3/c1-2-25-20(23)21(11-8-18-6-4-3-5-7-18)12-14-22(15-13-21)19-9-16-24-17-10-19/h3-7,19H,2,8-17H2,1H3
• InChIKey: ZGPLJDINNGHNPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.020716075
• LogD (pH = 7.4): 1.5155009
• Log P: 3.3061237
• Molar Refractivity: 100.1612 cm^3
• Polarizability: 39.47867 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.61
• LOG S: -3.3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5