ethyl 3-[(2,4-difluorophenyl)methyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylate

• ChemBase ID: 415414
• Molecular Formular: C25H29F2NO4
• Molecular Mass: 445.4988664
• Monoisotopic Mass: 445.20646485
• SMILES: C1(CN(C(=O)CCc2cc(OC)ccc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1cccc(c1)OC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C25H29F2NO4/c1-3-32-24(30)25(16-19-9-10-20(26)15-22(19)27)12-5-13-28(17-25)23(29)11-8-18-6-4-7-21(14-18)31-2/h4,6-7,9-10,14-15H,3,5,8,11-13,16-17H2,1-2H3
• InChIKey: AFCWCFHCKHAXGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(2,4-difluorobenzyl)-1-[3-(3-methoxyphenyl)propanoyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6898117
• LogD (pH = 7.4): 4.689812
• Log P: 4.689812
• Molar Refractivity: 117.4208 cm^3
• Polarizability: 45.148506 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.92
• LOG S: -5.09
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6