3-[2-oxo-2-(piperidin-1-yl)ethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione

• ChemBase编号: 516131
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C25H29N3O4/c29-22(27-13-5-2-6-14-27)17-25(20-9-3-1-4-10-20)18-23(30)28(24(25)31)15-8-16-32-21-11-7-12-26-19-21/h1,3-4,7,9-12,19H,2,5-6,8,13-18H2
• InChIKey: DSSPACRTGMQQLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.607105
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4945906
• LogD (pH = 7.4): 1.5634761
• Log P: 1.5644485
• 摩尔折射率: 119.6333 cm^3
• 极化性: 46.523834 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: 2.79
• LOG S: -4.61
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8