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

• ChemBase ID: 564804
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C21H23N3OS/c25-21(19-9-2-1-8-18(19)20-22-12-13-23-20)24-14-4-3-6-16(24)10-11-17-7-5-15-26-17/h1-2,5,7-9,12-13,15-16H,3-4,6,10-11,14H2,(H,22,23)
• InChIKey: YZNBLXSMMCDUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8926866
• LogD (pH = 7.4): 4.4393206
• Log P: 4.4582562
• Molar Refractivity: 115.8109 cm^3
• Polarizability: 40.6495 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: 2.74
• LOG S: -4.21
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5