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

• ChemBase编号: 418704
• 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)Cc1cnccc1
• Canonical SMILES: CCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C26H31N3O3/c1-3-21-11-6-7-14-28(21)23(30)15-26(22-12-5-4-9-19(22)2)16-24(31)29(25(26)32)18-20-10-8-13-27-17-20/h4-5,8-10,12-13,17,21H,3,6-7,11,14-16,18H2,1-2H3
• InChIKey: MLUJYWAWXAYCNH-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-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(2-ethyl-1-piperidinyl)-2-oxoethyl]-3-(2-methylphenyl)-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.55765
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9656522
• LogD (pH = 7.4): 3.0364292
• Log P: 3.037431
• 摩尔折射率: 122.8123 cm^3
• 极化性: 47.59638 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: -3.82
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5