3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 626613
• 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)N1CC(OC)CCC1)c1ccccc1)CCc1ncccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C25H29N3O4/c1-32-21-11-7-14-27(18-21)22(29)16-25(19-8-3-2-4-9-19)17-23(30)28(24(25)31)15-12-20-10-5-6-13-26-20/h2-6,8-10,13,21H,7,11-12,14-18H2,1H3
• InChIKey: ODRWPYRHMIIYGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.604534
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.427688
• LogD (pH = 7.4): 1.471036
• Log P: 1.4716198
• 摩尔折射率: 119.1182 cm^3
• 极化性: 46.53668 Å^3
• 极化表面积: 79.81 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: 0
• Log P: 1.71
• LOG S: -4.54
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6