ethyl 4-[(4-chlorophenyl)methyl]-1-ethylpiperidine-4-carboxylate

• ChemBase ID: 486881
• Molecular Formular: C17H24ClNO2
• Molecular Mass: 309.83096
• Monoisotopic Mass: 309.14955669
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(CC1)CC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H24ClNO2/c1-3-19-11-9-17(10-12-19,16(20)21-4-2)13-14-5-7-15(18)8-6-14/h5-8H,3-4,9-13H2,1-2H3
• InChIKey: PCMJZIOPYOCNDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-chlorophenyl)methyl]-1-ethylpiperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-chlorophenyl)methyl]-1-ethylpiperidine-4-carboxylate
• Synonyms: ethyl 4-(4-chlorobenzyl)-1-ethyl-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.94168794
• LogD (pH = 7.4): 2.682611
• Log P: 3.8612218
• Molar Refractivity: 86.6381 cm^3
• Polarizability: 34.006607 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.93
• LOG S: -2.68
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3