ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-3-carboxylate

• ChemBase ID: 859159
• Molecular Formular: C21H28F2N2O5
• Molecular Mass: 426.4542264
• Monoisotopic Mass: 426.19662845
• SMILES: C1(CN(C(=O)NCCC(=O)OCC)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)NCCC(=O)OCC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H28F2N2O5/c1-3-29-18(26)8-10-24-20(28)25-11-5-9-21(14-25,19(27)30-4-2)13-15-6-7-16(22)12-17(15)23/h6-7,12H,3-5,8-11,13-14H2,1-2H3,(H,24,28)
• InChIKey: KSMJPAMVDDGKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(2,4-difluorobenzyl)-1-{[(3-ethoxy-3-oxopropyl)amino]carbonyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.972577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.676403
• LogD (pH = 7.4): 2.6764033
• Log P: 2.6764033
• Molar Refractivity: 105.5098 cm^3
• Polarizability: 40.60657 Å^3
• Polar Surface Area: 84.94 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: 4.48
• LOG S: -5.9
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6