5-benzyl-5-{3-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 556979
• Molecular Formular: C27H34N2O4
• Molecular Mass: 450.56986
• Monoisotopic Mass: 450.25185758
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccccc2)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)CCC1(CCC(=O)N1)Cc1ccccc1
• InChI: InChI=1S/C27H34N2O4/c1-32-23-10-5-11-24(17-23)33-20-22-9-6-16-29(19-22)26(31)13-15-27(14-12-25(30)28-27)18-21-7-3-2-4-8-21/h2-5,7-8,10-11,17,22H,6,9,12-16,18-20H2,1H3,(H,28,30)
• InChIKey: PKSICHFLBAZVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-5-{3-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-benzyl-5-{3-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 5-benzyl-5-(3-{3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}-3-oxopropyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.330678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0578241
• LogD (pH = 7.4): 3.0578249
• Log P: 3.057825
• Molar Refractivity: 127.5065 cm^3
• Polarizability: 49.857796 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -3.74
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8