1-[2-({[4-(furan-2-yl)phenyl]methyl}(methyl)amino)ethyl]piperidin-2-one

• ChemBase ID: 396951
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N1(C(=O)CCCC1)CCN(Cc1ccc(c2occc2)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)c1ccco1)CCN1CCCCC1=O
• InChI: InChI=1S/C19H24N2O2/c1-20(12-13-21-11-3-2-6-19(21)22)15-16-7-9-17(10-8-16)18-5-4-14-23-18/h4-5,7-10,14H,2-3,6,11-13,15H2,1H3
• InChIKey: STNVTYMABQNZDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[4-(furan-2-yl)phenyl]methyl}(methyl)amino)ethyl]piperidin-2-one
• IUPAC Traditional name: 1-[2-({[4-(furan-2-yl)phenyl]methyl}(methyl)amino)ethyl]piperidin-2-one
• Synonyms: 1-{2-[[4-(2-furyl)benzyl](methyl)amino]ethyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.0659225
• LogD (pH = 7.4): 1.8307694
• Log P: 2.539225
• Molar Refractivity: 91.9144 cm^3
• Polarizability: 36.745537 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.4
• LOG S: -4.38
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 6