3-{2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 343260
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(CO)CCCC1)c1ccccc1)CCc1ncccc1
• Canonical SMILES: OCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C25H29N3O4/c29-18-21-11-5-7-14-27(21)22(30)16-25(19-8-2-1-3-9-19)17-23(31)28(24(25)32)15-12-20-10-4-6-13-26-20/h1-4,6,8-10,13,21,29H,5,7,11-12,14-18H2
• InChIKey: JGVMIBGTNYKIOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.22913
• LogD (pH = 7.4): 1.2724781
• Log P: 1.273062
• 摩尔折射率: 118.968 cm^3
• 极化性: 46.465046 Å^3
• 极化表面积: 90.81 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: 1.71
• LOG S: -4.79
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 7