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

• ChemBase编号: 556077
• 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)N1CC(OC)CCC1)c1ccccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C26H31N3O5/c1-33-22-11-6-13-28(19-22)23(30)16-26(20-8-3-2-4-9-20)17-24(31)29(25(26)32)14-7-15-34-21-10-5-12-27-18-21/h2-5,8-10,12,18,22H,6-7,11,13-17,19H2,1H3
• InChIKey: IPKSJUIMYGDNAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.607103
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0628136
• LogD (pH = 7.4): 1.131699
• Log P: 1.1326715
• 摩尔折射率: 125.746 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: 2.53
• LOG S: -4.22
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8