3-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 377556
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(CCOC)CCCC1)c1ccccc1)Cc1ccncc1
• Canonical SMILES: COCCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C26H31N3O4/c1-33-16-12-22-9-5-6-15-28(22)23(30)17-26(21-7-3-2-4-8-21)18-24(31)29(25(26)32)19-20-10-13-27-14-11-20/h2-4,7-8,10-11,13-14,22H,5-6,9,12,15-19H2,1H3
• InChIKey: HLEKJPLVFZBBRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[2-(2-methoxyethyl)-1-piperidinyl]-2-oxoethyl}-3-phenyl-1-(4-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.56665
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.548213
• LogD (pH = 7.4): 1.6560466
• Log P: 1.6576636
• 摩尔折射率: 124.4074 cm^3
• 极化性: 48.372765 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -4.23
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 7