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

• ChemBase ID: 757066
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: C(=O)(N1CC(C(=O)OCC)(CCc2ccccc2)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccccc1c1[nH]ccn1)CCc1ccccc1
• InChI: InChI=1S/C26H29N3O3/c1-2-32-25(31)26(15-13-20-9-4-3-5-10-20)14-8-18-29(19-26)24(30)22-12-7-6-11-21(22)23-27-16-17-28-23/h3-7,9-12,16-17H,2,8,13-15,18-19H2,1H3,(H,27,28)
• InChIKey: OCEKGUKOGRRLOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.922592
• LogD (pH = 7.4): 4.4692745
• Log P: 4.488214
• Molar Refractivity: 134.5298 cm^3
• Polarizability: 48.29165 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.65
• LOG S: -6.12
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6