5-[3-(3-benzoylpiperidin-1-yl)-3-oxopropyl]-5-(2H-1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 688797
• Molecular Formular: C27H30N2O5
• Molecular Mass: 462.5375
• Monoisotopic Mass: 462.21547207
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(OCO3)cc2)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)C(=O)c1ccccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H30N2O5/c30-24-10-12-27(28-24,16-19-8-9-22-23(15-19)34-18-33-22)13-11-25(31)29-14-4-7-21(17-29)26(32)20-5-2-1-3-6-20/h1-3,5-6,8-9,15,21H,4,7,10-14,16-18H2,(H,28,30)
• InChIKey: HJEAIIRSJCPYTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7817955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6676178
• LogD (pH = 7.4): 2.667618
• Log P: 2.6676183
• Molar Refractivity: 126.1518 cm^3
• Polarizability: 49.191032 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -2.89
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7