3-(2-chlorophenyl)-3-{2-[4-(1-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)pyrrolidine-2,5-dione

• ChemBase编号: 331237
• 分子式: C23H31ClN2O5
• 平均质量: 450.95564
• 单一同位素质量: 450.19214978
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCC(CC1)C(O)CC)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)C(CC)O)c1ccccc1Cl
• InChI: InChI=1S/C23H31ClN2O5/c1-3-19(27)16-8-10-25(11-9-16)20(28)14-23(17-6-4-5-7-18(17)24)15-21(29)26(22(23)30)12-13-31-2/h4-7,16,19,27H,3,8-15H2,1-2H3
• InChIKey: JNVUMEUUKVTSFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-3-{2-[4-(1-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-3-{2-[4-(1-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-3-{2-[4-(1-hydroxypropyl)-1-piperidinyl]-2-oxoethyl}-1-(2-methoxyethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 14.955606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5025723
• LogD (pH = 7.4): 1.5025724
• Log P: 1.5025724
• 摩尔折射率: 117.564 cm^3
• 极化性: 45.91178 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 1.65
• LOG S: -4.64
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6