3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione

• ChemBase编号: 357027
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCN(CC2)Cc2ccccc2)CC(=O)N(C1=O)CCC(C)C
• InChI: InChI=1S/C29H37N3O4/c1-22(2)13-14-32-27(34)20-29(28(32)35,24-9-11-25(36-3)12-10-24)19-26(33)31-17-15-30(16-18-31)21-23-7-5-4-6-8-23/h4-12,22H,13-21H2,1-3H3
• InChIKey: ZGQJVHDHAVOSMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-benzyl-1-piperazinyl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-pyrrolidinedione

理论计算性质

Provided by Chembridge

• LOG S: -4.5
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 4.77

JChem

• 摩尔折射率: 139.7787 cm^3
• 极化性: 54.458405 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 18.60763
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6397667
• LogD (pH = 7.4): 3.073619
• Log P: 3.252585