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

• ChemBase编号: 453673
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1C(CC)CCCC1)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCCCC1CC)c1ccccc1OC
• InChI: InChI=1S/C24H34N2O5/c1-4-18-10-7-8-13-25(18)21(27)16-24(19-11-5-6-12-20(19)31-3)17-22(28)26(23(24)29)14-9-15-30-2/h5-6,11-12,18H,4,7-10,13-17H2,1-3H3
• InChIKey: YEQYZZPRZUNBOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.52222
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8725215
• LogD (pH = 7.4): 1.872522
• Log P: 1.872522
• 摩尔折射率: 117.6875 cm^3
• 极化性: 45.895435 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.05
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6