3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-(3-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 341799
• 分子式: C28H34N2O5
• 平均质量: 478.57996
• 单一同位素质量: 478.2467722
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CC(c2ccccc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)c1ccccc1)c1ccccc1OC
• InChI: InChI=1S/C28H34N2O5/c1-34-17-9-16-30-26(32)19-28(27(30)33,23-13-6-7-14-24(23)35-2)18-25(31)29-15-8-12-22(20-29)21-10-4-3-5-11-21/h3-7,10-11,13-14,22H,8-9,12,15-20H2,1-2H3
• InChIKey: YDFOCZIDOOVZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-(3-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-(3-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-(3-phenyl-1-piperidinyl)ethyl]-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): 2.4322011
• LogD (pH = 7.4): 2.4322014
• Log P: 2.4322014
• 摩尔折射率: 133.3113 cm^3
• 极化性: 51.78974 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -5.55
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7