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

• ChemBase ID: 580206
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(C2CN(C(=O)c3cc(c4ncc[nH]4)ccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1cccc(c1)c1[nH]ccn1)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C19H21N5O/c1-23-11-9-22-18(23)16-6-3-10-24(13-16)19(25)15-5-2-4-14(12-15)17-20-7-8-21-17/h2,4-5,7-9,11-12,16H,3,6,10,13H2,1H3,(H,20,21)
• InChIKey: SMYBXYCAVSSDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4847237
• LogD (pH = 7.4): 1.7721308
• Log P: 1.8314189
• Molar Refractivity: 106.9206 cm^3
• Polarizability: 36.8845 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.56
• LOG S: -2.12
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3