N-(2,4-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propanamide

• ChemBase ID: 636459
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)CCC1)C1CN(CCC(=O)Nc2c(cc(cc2)C)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C20H29N3O2/c1-15-7-8-18(16(2)13-15)21-19(24)9-12-22-10-3-5-17(14-22)23-11-4-6-20(23)25/h7-8,13,17H,3-6,9-12,14H2,1-2H3,(H,21,24)
• InChIKey: LRMDDYGFVOQLHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propanamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propanamide
• Synonyms: N-(2,4-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673009
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62509847
• LogD (pH = 7.4): 1.1131603
• Log P: 2.3044167
• Molar Refractivity: 101.5286 cm^3
• Polarizability: 38.42937 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: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.7
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5