3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione

• ChemBase编号: 466253
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1C(CC)CCCC1)c1ccccc1
• Canonical SMILES: CCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C27H33N3O4/c1-2-22-12-6-7-15-29(22)24(31)18-27(21-10-4-3-5-11-21)19-25(32)30(26(27)33)16-9-17-34-23-13-8-14-28-20-23/h3-5,8,10-11,13-14,20,22H,2,6-7,9,12,15-19H2,1H3
• InChIKey: AEFBCEHJRQUTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• 别名: 3-[2-(2-ethyl-1-piperidinyl)-2-oxoethyl]-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.607098
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4336877
• LogD (pH = 7.4): 2.5025735
• Log P: 2.503546
• 摩尔折射率: 128.5761 cm^3
• 极化性: 50.201923 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.32
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8