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

• ChemBase ID: 453657
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H32N2O2/c1-2-22-9-5-6-16-27(22)24(29)13-15-25(14-12-23(28)26-25)18-19-10-11-20-7-3-4-8-21(20)17-19/h3-4,7-8,10-11,17,22H,2,5-6,9,12-16,18H2,1H3,(H,26,28)
• InChIKey: GQENRURTKVDFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.67468
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8400667
• LogD (pH = 7.4): 3.8400679
• Log P: 3.8400679
• Molar Refractivity: 115.8749 cm^3
• Polarizability: 46.4459 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.07
• LOG S: -4.29
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5