3-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 659756
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1)c1c(C)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2)c1ccccc1C
• InChI: InChI=1S/C28H32N4O4/c1-19-8-3-4-10-21(19)28(17-25(34)32(27(28)35)14-15-36-2)16-24(33)31-13-7-9-20(18-31)26-29-22-11-5-6-12-23(22)30-26/h3-6,8,10-12,20H,7,9,13-18H2,1-2H3,(H,29,30)
• InChIKey: XICZYBIJDWEEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 11.7275305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3305442
• LogD (pH = 7.4): 2.525877
• Log P: 2.529124
• 摩尔折射率: 135.3087 cm^3
• 极化性: 53.504578 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.91
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 6