5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-[3-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 421747
• Molecular Formular: C27H32N2O4
• Molecular Mass: 448.55398
• Monoisotopic Mass: 448.23620751
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(OCO3)cc2)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)c1ccccc1C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H32N2O4/c1-19-5-2-3-7-22(19)21-6-4-14-29(17-21)26(31)11-13-27(12-10-25(30)28-27)16-20-8-9-23-24(15-20)33-18-32-23/h2-3,5,7-9,15,21H,4,6,10-14,16-18H2,1H3,(H,28,30)
• InChIKey: BBPVKEMEMYRUQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-[3-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-[3-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 5-(1,3-benzodioxol-5-ylmethyl)-5-{3-[3-(2-methylphenyl)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.96138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5469248
• LogD (pH = 7.4): 3.5469253
• Log P: 3.5469253
• Molar Refractivity: 125.8566 cm^3
• Polarizability: 49.048462 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -3.87
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6