1-ethyl-3-(2-methylphenyl)-3-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 340472
• 分子式: C27H32N2O3
• 平均质量: 432.55458
• 单一同位素质量: 432.24129289
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CC(c2c(C)cccc2)CCC1)c1c(C)cccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)c1ccccc1C)c1ccccc1C
• InChI: InChI=1S/C27H32N2O3/c1-4-29-25(31)17-27(26(29)32,23-14-8-6-11-20(23)3)16-24(30)28-15-9-12-21(18-28)22-13-7-5-10-19(22)2/h5-8,10-11,13-14,21H,4,9,12,15-18H2,1-3H3
• InChIKey: FCMLLMQAWUZORD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.601593
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.960539
• LogD (pH = 7.4): 3.960539
• Log P: 3.960539
• 摩尔折射率: 125.7702 cm^3
• 极化性: 48.420784 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 4.36
• LOG S: -6.34
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4