5-[(3,4-dimethoxyphenyl)methyl]-5-{3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 322295
• Molecular Formular: C28H37N3O4
• Molecular Mass: 479.61108
• Monoisotopic Mass: 479.27840668
• SMILES: N1(c2c(c(ccc2)C)C)CCN(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)N2CCN(CC2)c2cccc(c2C)C)CCC(=O)N1
• InChI: InChI=1S/C28H37N3O4/c1-20-6-5-7-23(21(20)2)30-14-16-31(17-15-30)27(33)11-13-28(12-10-26(32)29-28)19-22-8-9-24(34-3)25(18-22)35-4/h5-9,18H,10-17,19H2,1-4H3,(H,29,32)
• InChIKey: SPCHWVMYKYSAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,4-dimethoxyphenyl)methyl]-5-{3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-[(3,4-dimethoxyphenyl)methyl]-5-{3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 5-(3,4-dimethoxybenzyl)-5-{3-[4-(2,3-dimethylphenyl)-1-piperazinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Log P: 3.5108676
• Molar Refractivity: 137.8973 cm^3
• Polarizability: 52.686844 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.078817
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.502515
• LogD (pH = 7.4): 3.5107613

供应商提供(Chembridge)

• Log P: 2.6
• LOG S: -3.77
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1