ethyl 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase ID: 673152
• Molecular Formular: C24H30FNO4
• Molecular Mass: 415.4977032
• Monoisotopic Mass: 415.21588667
• SMILES: C1(C(=O)OCC)(CCN(Cc2cc(c(cc2)F)OC)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C24H30FNO4/c1-3-29-23(27)24(13-16-30-20-7-5-4-6-8-20)11-14-26(15-12-24)18-19-9-10-21(25)22(17-19)28-2/h4-10,17H,3,11-16,18H2,1-2H3
• InChIKey: ZNFQWIJKEUZYKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(4-fluoro-3-methoxybenzyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4589832
• LogD (pH = 7.4): 4.062217
• Log P: 4.373542
• Molar Refractivity: 114.4705 cm^3
• Polarizability: 44.592033 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.86
• LOG S: -4.04
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7