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

• ChemBase编号: 380061
• 分子式: C28H33ClN2O4
• 平均质量: 497.02562
• 单一同位素质量: 496.21288523
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CC(c2c(C)cccc2)CCC1)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)c1ccccc1C)c1ccccc1Cl
• InChI: InChI=1S/C28H33ClN2O4/c1-20-9-3-4-11-22(20)21-10-7-14-30(19-21)25(32)17-28(23-12-5-6-13-24(23)29)18-26(33)31(27(28)34)15-8-16-35-2/h3-6,9,11-13,21H,7-8,10,14-19H2,1-2H3
• InChIKey: SDZLBEPKEDPZHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.559093
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7073386
• LogD (pH = 7.4): 3.7073388
• Log P: 3.7073388
• 摩尔折射率: 136.6941 cm^3
• 极化性: 52.908726 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 4.44
• LOG S: -6.46
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7