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

• ChemBase编号: 420168
• 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(c2cc(ccc2)C)CCC1)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)c1cccc(c1)C)c1ccccc1Cl
• InChI: InChI=1S/C28H33ClN2O4/c1-20-8-5-9-21(16-20)22-10-6-13-30(19-22)25(32)17-28(23-11-3-4-12-24(23)29)18-26(33)31(27(28)34)14-7-15-35-2/h3-5,8-9,11-12,16,22H,6-7,10,13-15,17-19H2,1-2H3
• InChIKey: YTJPIEASVBGMEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-{2-[3-(3-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: 52.908573 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: 4.49
• LOG S: -6.63
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7