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

• ChemBase编号: 570428
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1CC(CCC1)C)c1ccccc1
• Canonical SMILES: CC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C26H31N3O4/c1-20-8-6-13-28(19-20)23(30)16-26(21-9-3-2-4-10-21)17-24(31)29(25(26)32)14-7-15-33-22-11-5-12-27-18-22/h2-5,9-12,18,20H,6-8,13-17,19H2,1H3
• InChIKey: JLYHMOYDUOJPLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• 别名: 3-[2-(3-methyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8595634
• LogD (pH = 7.4): 1.9284489
• Log P: 1.9294213
• 摩尔折射率: 124.1049 cm^3
• 极化性: 48.362614 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: 3.31
• LOG S: -5.1
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8