1-(2-{[(5-chlorofuran-2-yl)methyl](methyl)amino}ethyl)piperidin-2-one

• ChemBase ID: 742020
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: N1(C(=O)CCCC1)CCN(Cc1oc(cc1)Cl)C
• Canonical SMILES: CN(Cc1ccc(o1)Cl)CCN1CCCCC1=O
• InChI: InChI=1S/C13H19ClN2O2/c1-15(10-11-5-6-12(14)18-11)8-9-16-7-3-2-4-13(16)17/h5-6H,2-4,7-10H2,1H3
• InChIKey: VESKGCXSJIABMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(5-chlorofuran-2-yl)methyl](methyl)amino}ethyl)piperidin-2-one
• IUPAC Traditional name: 1-(2-{[(5-chlorofuran-2-yl)methyl](methyl)amino}ethyl)piperidin-2-one
• Synonyms: 1-{2-[[(5-chloro-2-furyl)methyl](methyl)amino]ethyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6183266
• LogD (pH = 7.4): 0.9427008
• Log P: 1.211055
• Molar Refractivity: 71.5841 cm^3
• Polarizability: 27.751692 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.24
• LOG S: -3.09
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5