N-(3-ethylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 759392
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C20H29N3O2/c1-2-16-7-5-8-17(15-16)21-20(25)23-13-4-3-9-18(23)11-14-22-12-6-10-19(22)24/h5,7-8,15,18H,2-4,6,9-14H2,1H3,(H,21,25)
• InChIKey: UPNVZMBUPQOCSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-ethylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(3-ethylphenyl)-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.396234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7253876
• LogD (pH = 7.4): 2.725387
• Log P: 2.7253876
• Molar Refractivity: 100.8965 cm^3
• Polarizability: 38.114525 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.54
• LOG S: -3.87
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5