ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine-3-carboxylate

• ChemBase ID: 421825
• Molecular Formular: C25H26FN3O3
• Molecular Mass: 435.4906432
• Monoisotopic Mass: 435.19581993
• SMILES: C1(CN(C(=O)c2cc(c3ncc[nH]3)ccc2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccc(c1)c1ncc[nH]1)Cc1ccccc1F
• InChI: InChI=1S/C25H26FN3O3/c1-2-32-24(31)25(16-20-7-3-4-10-21(20)26)11-6-14-29(17-25)23(30)19-9-5-8-18(15-19)22-27-12-13-28-22/h3-5,7-10,12-13,15H,2,6,11,14,16-17H2,1H3,(H,27,28)
• InChIKey: ZKKUGDRKPMMJGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-fluorobenzyl)-1-[3-(1H-imidazol-2-yl)benzoyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5220346
• LogD (pH = 7.4): 4.157844
• Log P: 4.1863475
• Molar Refractivity: 130.1452 cm^3
• Polarizability: 46.10164 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.41
• LOG S: -5.47
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5