5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 565486
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(c3ccccc3)cc2)CCN(C(=O)C)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)C(=O)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H31N3O3/c1-20(30)28-15-17-29(18-16-28)25(32)12-14-26(13-11-24(31)27-26)19-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h2-10H,11-19H2,1H3,(H,27,31)
• InChIKey: PCJUFVRSGWMOOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
• 别名: 5-[3-(4-acetyl-1-piperazinyl)-3-oxopropyl]-5-(4-biphenylylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.362517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7823665
• LogD (pH = 7.4): 1.7823668
• Log P: 1.7823669
• 摩尔折射率: 123.7974 cm^3
• 极化性: 49.225132 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.35
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6