3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 544856
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCC(CC1)C)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)C)c1ccccc1OC
• InChI: InChI=1S/C23H32N2O5/c1-17-9-12-24(13-10-17)20(26)15-23(18-7-4-5-8-19(18)30-3)16-21(27)25(22(23)28)11-6-14-29-2/h4-5,7-8,17H,6,9-16H2,1-3H3
• InChIKey: OUGGYTCOBLVMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• 别名: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.522226
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2204435
• LogD (pH = 7.4): 1.2204437
• Log P: 1.2204437
• 摩尔折射率: 113.2933 cm^3
• 极化性: 44.058968 Å^3
• 极化表面积: 76.15 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: 2.16
• LOG S: -3.91
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6