1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 479408
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCC(CC1)c1ccncc1)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)c1ccncc1)c1cccc(c1)OC
• InChI: InChI=1S/C26H31N3O5/c1-33-15-14-29-24(31)18-26(25(29)32,21-4-3-5-22(16-21)34-2)17-23(30)28-12-8-20(9-13-28)19-6-10-27-11-7-19/h3-7,10-11,16,20H,8-9,12-15,17-18H2,1-2H3
• InChIKey: ZTUOQKVPNGAWBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-{2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.58518
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9614739
• LogD (pH = 7.4): 1.0748996
• Log P: 1.0766155
• 摩尔折射率: 126.366 cm^3
• 极化性: 49.066143 Å^3
• 极化表面积: 89.04 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: 1.4
• LOG S: -4.13
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 6