2-[4-(3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase ID: 342350
• Molecular Formular: C22H31ClN4O3
• Molecular Mass: 434.95954
• Monoisotopic Mass: 434.20846855
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(Cl)cc2)CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)CC(=O)N(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H31ClN4O3/c1-25(2)21(30)16-26-11-13-27(14-12-26)20(29)8-10-22(9-7-19(28)24-22)15-17-3-5-18(23)6-4-17/h3-6H,7-16H2,1-2H3,(H,24,28)
• InChIKey: GBVSGTFDAAQNGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[4-(3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperazin-1-yl]-N,N-dimethylacetamide
• Synonyms: 2-(4-{3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-1-piperazinyl)-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.707353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13608979
• LogD (pH = 7.4): 0.61922115
• Log P: 0.6306847
• Molar Refractivity: 116.895 cm^3
• Polarizability: 45.382584 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -0.94
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7