1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pent-4-en-1-one

• ChemBase ID: 761835
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)CCC=C)CCC1
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H27N3O/c1-2-3-9-17(22)20-11-5-8-16(14-20)18-19-10-12-21(18)13-15-6-4-7-15/h2,10,12,15-16H,1,3-9,11,13-14H2
• InChIKey: ONWULNNNEKZZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pent-4-en-1-one
• IUPAC Traditional name: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}pent-4-en-1-one
• Synonyms: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(4-pentenoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9151359
• LogD (pH = 7.4): 2.5529916
• Log P: 2.5817754
• Molar Refractivity: 88.6097 cm^3
• Polarizability: 34.192287 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.66
• LOG S: -3.67
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6