ethyl 3-[(2,4-difluorophenyl)methyl]-1-(propan-2-yl)piperidine-3-carboxylate

• ChemBase ID: 417930
• Molecular Formular: C18H25F2NO2
• Molecular Mass: 325.3934064
• Monoisotopic Mass: 325.18533549
• SMILES: C1(C(=O)OCC)(CN(C(C)C)CCC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(C)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H25F2NO2/c1-4-23-17(22)18(8-5-9-21(12-18)13(2)3)11-14-6-7-15(19)10-16(14)20/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3
• InChIKey: KAVCUINNWJFGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(propan-2-yl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-isopropylpiperidine-3-carboxylate
• Synonyms: ethyl 3-(2,4-difluorobenzyl)-1-isopropyl-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1160647
• LogD (pH = 7.4): 2.831912
• Log P: 4.115063
• Molar Refractivity: 86.5309 cm^3
• Polarizability: 33.334538 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: 4.69
• LOG S: -2.54
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3