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

• ChemBase编号: 345757
• 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)CCOC)(CC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)Cc1ccccc1)c1cccc(c1)OC
• InChI: InChI=1S/C28H34N2O5/c1-34-16-15-30-26(32)20-28(27(30)33,23-9-6-10-24(18-23)35-2)19-25(31)29-13-11-22(12-14-29)17-21-7-4-3-5-8-21/h3-10,18,22H,11-17,19-20H2,1-2H3
• InChIKey: GGJFGBSYVBVVGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.58518
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7388563
• LogD (pH = 7.4): 2.7388566
• Log P: 2.7388566
• 摩尔折射率: 133.1239 cm^3
• 极化性: 51.715126 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: 3.42
• LOG S: -5.12
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7