N-benzyl-2-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetamide

• ChemBase ID: 545988
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(CC(=O)NCc2ccccc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C(CN1CCCCC1CCN1CCCC1=O)NCc1ccccc1
• InChI: InChI=1S/C20H29N3O2/c24-19(21-15-17-7-2-1-3-8-17)16-23-12-5-4-9-18(23)11-14-22-13-6-10-20(22)25/h1-3,7-8,18H,4-6,9-16H2,(H,21,24)
• InChIKey: FOGIVIHGNYTVAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: N-benzyl-2-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetamide
• Synonyms: N-benzyl-2-{2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.579855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.91588825
• LogD (pH = 7.4): 0.78539246
• Log P: 1.2519941
• Molar Refractivity: 99.2674 cm^3
• Polarizability: 38.592735 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -3.3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7