N-(4-acetylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 694351
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H27N3O3/c1-15(24)16-7-9-17(10-8-16)21-20(26)23-13-3-2-5-18(23)11-14-22-12-4-6-19(22)25/h7-10,18H,2-6,11-14H2,1H3,(H,21,26)
• InChIKey: YVRRRYKEMGZDIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-acetylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(4-acetylphenyl)-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.845795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.325045
• LogD (pH = 7.4): 1.3250436
• Log P: 1.3250451
• Molar Refractivity: 101.6571 cm^3
• Polarizability: 38.2556 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.43
• LOG S: -3.03
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5