3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione

• ChemBase编号: 438864
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1CCC(CC1)OC)c1ccccc1
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C26H31N3O5/c1-33-21-10-14-28(15-11-21)23(30)17-26(20-7-3-2-4-8-20)18-24(31)29(25(26)32)13-6-16-34-22-9-5-12-27-19-22/h2-5,7-9,12,19,21H,6,10-11,13-18H2,1H3
• InChIKey: GTPPRNRAJVOOQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• 别名: 3-[2-(4-methoxy-1-piperidinyl)-2-oxoethyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.60541064
• LogD (pH = 7.4): 0.6742961
• Log P: 0.6752685
• 摩尔折射率: 125.9668 cm^3
• 极化性: 49.070972 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -4.13
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8