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

• ChemBase ID: 718671
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: C(=O)(N1CC(c2n(ccn2)CCCC)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C22H27N5O/c1-2-3-13-26-15-12-25-21(26)17-7-6-14-27(16-17)22(28)19-9-5-4-8-18(19)20-23-10-11-24-20/h4-5,8-12,15,17H,2-3,6-7,13-14,16H2,1H3,(H,23,24)
• InChIKey: RDDCBCFBPTWQRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9219589
• LogD (pH = 7.4): 3.1074603
• Log P: 3.1553178
• Molar Refractivity: 120.7942 cm^3
• Polarizability: 42.416916 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: 1.33
• LOG S: -3.09
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6