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

• ChemBase ID: 638550
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C23H25N3O/c27-23(21-10-4-9-20(16-21)22-24-13-14-25-22)26-15-5-8-19(17-26)12-11-18-6-2-1-3-7-18/h1-4,6-7,9-10,13-14,16,19H,5,8,11-12,15,17H2,(H,24,25)
• InChIKey: TZKYSKNPOBSRJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.751505
• LogD (pH = 7.4): 4.3873153
• Log P: 4.4158187
• Molar Refractivity: 118.8968 cm^3
• Polarizability: 41.949093 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.84
• LOG S: -5.1
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5