1-{3-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 488997
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C20H28N2O4/c1-25-17-6-8-18(9-7-17)26-15-16-4-2-12-22(14-16)20(24)10-13-21-11-3-5-19(21)23/h6-9,16H,2-5,10-15H2,1H3
• InChIKey: AEPKQEDPCXFIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 1-(3-{3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}-3-oxopropyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9961695
• LogD (pH = 7.4): 0.99616975
• Log P: 0.99616975
• Molar Refractivity: 98.7208 cm^3
• Polarizability: 38.437984 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -3.47
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7