ethyl 1-[4-(1H-imidazol-1-yl)benzoyl]-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase ID: 677604
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: C1(CN(C(=O)c2ccc(n3cncc3)cc2)CCC1)(C(=O)OCC)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(cc1)n1cncc1)CCc1ccccc1
• InChI: InChI=1S/C26H29N3O3/c1-2-32-25(31)26(15-13-21-7-4-3-5-8-21)14-6-17-28(19-26)24(30)22-9-11-23(12-10-22)29-18-16-27-20-29/h3-5,7-12,16,18,20H,2,6,13-15,17,19H2,1H3
• InChIKey: IZMQXPGMWIAQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[4-(1H-imidazol-1-yl)benzoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[4-(imidazol-1-yl)benzoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-[4-(1H-imidazol-1-yl)benzoyl]-3-(2-phenylethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8697402
• LogD (pH = 7.4): 4.3125296
• Log P: 4.3450785
• Molar Refractivity: 134.4218 cm^3
• Polarizability: 48.293526 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.45
• LOG S: -5.76
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6