ethyl 3-[(2,4-difluorophenyl)methyl]-1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylate

• ChemBase ID: 630858
• Molecular Formular: C24H29F2NO4
• Molecular Mass: 433.4881664
• Monoisotopic Mass: 433.20646485
• SMILES: C1(C(=O)OCC)(Cc2c(cc(cc2)F)F)CN(Cc2c(OCCO)cccc2)CCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)(Cc1ccc(cc1F)F)C(=O)OCC
• InChI: InChI=1S/C24H29F2NO4/c1-2-30-23(29)24(15-18-8-9-20(25)14-21(18)26)10-5-11-27(17-24)16-19-6-3-4-7-22(19)31-13-12-28/h3-4,6-9,14,28H,2,5,10-13,15-17H2,1H3
• InChIKey: PCYUKCQZQPLBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylate
• Synonyms: ethyl 3-(2,4-difluorobenzyl)-1-[2-(2-hydroxyethoxy)benzyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.667143
• LogD (pH = 7.4): 3.4386568
• Log P: 4.2183805
• Molar Refractivity: 114.7316 cm^3
• Polarizability: 44.231846 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.76
• LOG S: -3.85
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8