(3E)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]hex-3-en-1-one

• ChemBase ID: 826339
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: c1(C2CN(C(=O)C/C=C/CC)CCC2)n(ccn1)C
• Canonical SMILES: CC/C=C/CC(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C15H23N3O/c1-3-4-5-8-14(19)18-10-6-7-13(12-18)15-16-9-11-17(15)2/h4-5,9,11,13H,3,6-8,10,12H2,1-2H3/b5-4+
• InChIKey: LQLIZWIHXPTZBX-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]hex-3-en-1-one
• IUPAC Traditional name: (3E)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]hex-3-en-1-one
• Synonyms: 1-[(3E)-3-hexenoyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0608803
• LogD (pH = 7.4): 1.7124797
• Log P: 1.7432644
• Molar Refractivity: 77.7402 cm^3
• Polarizability: 29.395517 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.8
• LOG S: -2.64
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4