3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 425988
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(CC)CCCC1)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: CCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C26H31N3O3/c1-3-21-9-6-7-15-28(21)23(30)16-26(22-10-5-4-8-19(22)2)17-24(31)29(25(26)32)18-20-11-13-27-14-12-20/h4-5,8,10-14,21H,3,6-7,9,15-18H2,1-2H3
• InChIKey: XCQRJJQHMOWAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(2-ethyl-1-piperidinyl)-2-oxoethyl]-3-(2-methylphenyl)-1-(4-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.558104
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9279804
• LogD (pH = 7.4): 3.035814
• Log P: 3.037431
• 摩尔折射率: 122.8123 cm^3
• 极化性: 47.59612 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.73
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5