5-[3-(3-methoxypiperidin-1-yl)-3-oxopropyl]-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 430375
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H30N2O3/c1-29-21-7-4-14-26(17-21)23(28)11-13-24(12-10-22(27)25-24)16-18-8-9-19-5-2-3-6-20(19)15-18/h2-3,5-6,8-9,15,21H,4,7,10-14,16-17H2,1H3,(H,25,27)
• InChIKey: GLXVDXQPKKSFIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-methoxypiperidin-1-yl)-3-oxopropyl]-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-[3-(3-methoxypiperidin-1-yl)-3-oxopropyl]-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 5-[3-(3-methoxy-1-piperidinyl)-3-oxopropyl]-5-(2-naphthylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.545649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.469193
• LogD (pH = 7.4): 2.4691932
• Log P: 2.4691935
• Molar Refractivity: 113.0448 cm^3
• Polarizability: 45.27017 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -2.94
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5