ethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate

• ChemBase ID: 865222
• Molecular Formular: C20H28ClNO3
• Molecular Mass: 365.89422
• Monoisotopic Mass: 365.17577144
• SMILES: C1(C(=O)OCC)(Cc2c(Cl)cccc2)CCN(CC1)C1CCOCC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CCOCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H28ClNO3/c1-2-25-19(23)20(15-16-5-3-4-6-18(16)21)9-11-22(12-10-20)17-7-13-24-14-8-17/h3-6,17H,2,7-15H2,1H3
• InChIKey: VONHFAXOCKFQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate
• Synonyms: ethyl 4-(2-chlorobenzyl)-1-(tetrahydro-2H-pyran-4-yl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.23625742
• LogD (pH = 7.4): 1.8012872
• Log P: 3.4655998
• Molar Refractivity: 100.365 cm^3
• Polarizability: 39.50395 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: 2.94
• LOG S: -2.61
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4