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

• ChemBase ID: 686402
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C21H25N5O/c1-16-22-12-15-25(16)14-9-17-6-4-5-13-26(17)21(27)19-8-3-2-7-18(19)20-23-10-11-24-20/h2-3,7-8,10-12,15,17H,4-6,9,13-14H2,1H3,(H,23,24)
• InChIKey: XTJJDOJMLSBLAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 0.45
• LOG S: -2.23

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.354311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59918433
• LogD (pH = 7.4): 1.9137431
• Log P: 2.177623
• Molar Refractivity: 116.045 cm^3
• Polarizability: 40.578197 Å^3
• Polar Surface Area: 66.81 Å^2