3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione

• ChemBase编号: 373027
• 分子式: C26H31ClN4O4
• 平均质量: 499.00174
• 单一同位素质量: 498.20338317
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(Cc2ncccc2C)CC1)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)Cc1ncccc1C)c1ccccc1Cl
• InChI: InChI=1S/C26H31ClN4O4/c1-19-6-5-9-28-22(19)18-29-10-12-30(13-11-29)23(32)16-26(20-7-3-4-8-21(20)27)17-24(33)31(25(26)34)14-15-35-2/h3-9H,10-18H2,1-2H3
• InChIKey: IMUDCGKHBQGDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-(2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-oxoethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.540243
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.161954
• LogD (pH = 7.4): 1.7188789
• Log P: 1.7336282
• 摩尔折射率: 133.1037 cm^3
• 极化性: 51.719936 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.24
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7