ethyl 4-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}piperidine-1-carboxylate

• ChemBase ID: 859672
• Molecular Formular: C21H32FN3O3
• Molecular Mass: 393.4954832
• Monoisotopic Mass: 393.24277012
• SMILES: N1(Cc2c(F)cccc2)C(CN(C2CCN(C(=O)OCC)CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)C1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C21H32FN3O3/c1-2-28-21(27)23-10-7-18(8-11-23)25-13-12-24(19(16-25)9-14-26)15-17-5-3-4-6-20(17)22/h3-6,18-19,26H,2,7-16H2,1H3
• InChIKey: DZYPOOUNFJVDTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}piperidine-1-carboxylate
• Synonyms: ethyl 4-[4-(2-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Polarizability: 41.738487 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.185217
• LogD (pH = 7.4): 0.5846151
• Log P: 1.5638884
• Molar Refractivity: 107.7896 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -2.65