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

• ChemBase ID: 623814
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(C2CN(C(=O)c3cc(c4ncc[nH]4)ccc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C22H27N5O/c1-2-3-12-26-14-11-25-21(26)19-8-5-13-27(16-19)22(28)18-7-4-6-17(15-18)20-23-9-10-24-20/h4,6-7,9-11,14-15,19H,2-3,5,8,12-13,16H2,1H3,(H,23,24)
• InChIKey: GLQDYUIADKEYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8232728
• LogD (pH = 7.4): 3.0978968
• Log P: 3.1553178
• Molar Refractivity: 120.7942 cm^3
• Polarizability: 42.411854 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.8
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6