3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione

• ChemBase编号: 361683
• 分子式: C26H32N4O5
• 平均质量: 480.55608
• 单一同位素质量: 480.23727014
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1CCN(CC1)CCO)c1ccccc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C26H32N4O5/c31-16-15-28-11-13-29(14-12-28)23(32)18-26(21-6-2-1-3-7-21)19-24(33)30(25(26)34)10-5-17-35-22-8-4-9-27-20-22/h1-4,6-9,20,31H,5,10-19H2
• InChIKey: FMKKUQOEGNDDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• 别名: 3-{2-[4-(2-hydroxyethyl)-1-piperazinyl]-2-oxoethyl}-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.592677
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5947624
• LogD (pH = 7.4): -0.24481566
• Log P: -0.12890004
• 摩尔折射率: 129.8337 cm^3
• 极化性: 50.52892 Å^3
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.22
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 10