3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 382809
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C(CC)CCCC1)c1ccc(cc1)OC
• Canonical SMILES: CCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H28N2O4/c1-4-16-7-5-6-12-23(16)19(25)14-21(13-18(24)22(2)20(21)26)15-8-10-17(27-3)11-9-15/h8-11,16H,4-7,12-14H2,1-3H3
• InChIKey: CETAKOHBRYHCNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.637411
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8595374
• LogD (pH = 7.4): 1.8595377
• Log P: 1.8595377
• 摩尔折射率: 101.7786 cm^3
• 极化性: 39.67234 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.75
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3