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

• ChemBase ID: 632824
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C24H27N3O/c1-18-6-2-3-8-20(18)12-11-19-7-5-15-27(17-19)24(28)22-10-4-9-21(16-22)23-25-13-14-26-23/h2-4,6,8-10,13-14,16,19H,5,7,11-12,15,17H2,1H3,(H,25,26)
• InChIKey: RUFLTTSCOSHUBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2649264
• LogD (pH = 7.4): 4.9007363
• Log P: 4.92924
• Molar Refractivity: 123.938 cm^3
• Polarizability: 43.71509 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: 4.3
• LOG S: -5.59
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5