4-[(5-chlorofuran-2-yl)methyl]-1-cyclohexylpiperazin-2-one

• ChemBase ID: 622741
• Molecular Formular: C15H21ClN2O2
• Molecular Mass: 296.79244
• Monoisotopic Mass: 296.1291556
• SMILES: N1(C(=O)CN(Cc2oc(cc2)Cl)CC1)C1CCCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCCC1)Cc1ccc(o1)Cl
• InChI: InChI=1S/C15H21ClN2O2/c16-14-7-6-13(20-14)10-17-8-9-18(15(19)11-17)12-4-2-1-3-5-12/h6-7,12H,1-5,8-11H2
• InChIKey: VQPNELDJVZNNMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-chlorofuran-2-yl)methyl]-1-cyclohexylpiperazin-2-one
• IUPAC Traditional name: 4-[(5-chlorofuran-2-yl)methyl]-1-cyclohexylpiperazin-2-one
• Synonyms: 4-[(5-chloro-2-furyl)methyl]-1-cyclohexylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9135461
• LogD (pH = 7.4): 2.0382373
• Log P: 2.040083
• Molar Refractivity: 78.5429 cm^3
• Polarizability: 30.701408 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -3.76
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3