1-[(5-chlorofuran-2-yl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase ID: 376820
• Molecular Formular: C14H19ClN4O
• Molecular Mass: 294.77986
• Monoisotopic Mass: 294.12473893
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2oc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(o1)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C14H19ClN4O/c1-17-5-4-16-14(17)11-19-8-6-18(7-9-19)10-12-2-3-13(15)20-12/h2-5H,6-11H2,1H3
• InChIKey: INUCQEPDMBAGBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chlorofuran-2-yl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(5-chlorofuran-2-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
• Synonyms: 1-[(5-chloro-2-furyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5720669
• LogD (pH = 7.4): 0.962137
• Log P: 1.0439098
• Molar Refractivity: 79.6387 cm^3
• Polarizability: 30.697044 Å^3
• Polar Surface Area: 37.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.96
• LOG S: -1.16
• Polar Surface Area: 37.44 Å^2
• Rotatable Bonds: 4