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

• ChemBase ID: 361147
• Molecular Formular: C27H32N2O5
• Molecular Mass: 464.55338
• Monoisotopic Mass: 464.23112213
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(OCO3)cc2)CC(OCc2ccccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)OCc1ccccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H32N2O5/c30-25-10-12-27(28-25,16-21-8-9-23-24(15-21)34-19-33-23)13-11-26(31)29-14-4-7-22(17-29)32-18-20-5-2-1-3-6-20/h1-3,5-6,8-9,15,22H,4,7,10-14,16-19H2,(H,28,30)
• InChIKey: QZWUVYRNFTZFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933913
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8274226
• LogD (pH = 7.4): 2.827423
• Log P: 2.827423
• Molar Refractivity: 126.9741 cm^3
• Polarizability: 49.823425 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -3.29
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8