3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 387403
• 分子式: C26H30ClN3O4
• 平均质量: 483.9871
• 单一同位素质量: 483.19248414
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1C(c2cnccc2)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCCCC1c1cccnc1)c1ccccc1Cl
• InChI: InChI=1S/C26H30ClN3O4/c1-34-15-7-14-30-24(32)17-26(25(30)33,20-9-2-3-10-21(20)27)16-23(31)29-13-5-4-11-22(29)19-8-6-12-28-18-19/h2-3,6,8-10,12,18,22H,4-5,7,11,13-17H2,1H3
• InChIKey: UZSMMYLGEYYZEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.55908
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1931112
• LogD (pH = 7.4): 2.2607553
• Log P: 2.2617083
• 摩尔折射率: 129.2122 cm^3
• 极化性: 50.263954 Å^3
• 极化表面积: 79.81 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: 0
• Log P: 2.49
• LOG S: -4.16
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 7