1-{1-[(2-ethoxynaphthalen-1-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase ID: 571127
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1(C(=O)CCC1)C1CN(Cc2c3c(ccc2OCC)cccc3)CCC1
• Canonical SMILES: CCOc1ccc2c(c1CN1CCCC(C1)N1CCCC1=O)cccc2
• InChI: InChI=1S/C22H28N2O2/c1-2-26-21-12-11-17-7-3-4-9-19(17)20(21)16-23-13-5-8-18(15-23)24-14-6-10-22(24)25/h3-4,7,9,11-12,18H,2,5-6,8,10,13-16H2,1H3
• InChIKey: YXENDDBWBOALOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-ethoxynaphthalen-1-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{1-[(2-ethoxynaphthalen-1-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• Synonyms: 1-{1-[(2-ethoxy-1-naphthyl)methyl]piperidin-3-yl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.22635926
• LogD (pH = 7.4): 1.9882263
• Log P: 3.0413623
• Molar Refractivity: 104.6595 cm^3
• Polarizability: 41.918144 Å^3
• Polar Surface Area: 32.78 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: 3.41
• LOG S: -4.68
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5