1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-{2-oxo-2-[4-(piperidin-1-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 318545
• 分子式: C26H37FN4O3
• 平均质量: 472.5953832
• 单一同位素质量: 472.28496928
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCC(N2CCCCC2)CC1)c1c(F)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)N1CCCCC1)c1ccccc1F)C
• InChI: InChI=1S/C26H37FN4O3/c1-28(2)16-17-31-24(33)19-26(25(31)34,21-8-4-5-9-22(21)27)18-23(32)30-14-10-20(11-15-30)29-12-6-3-7-13-29/h4-5,8-9,20H,3,6-7,10-19H2,1-2H3
• InChIKey: KASKBHOKDJOARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-{2-oxo-2-[4-(piperidin-1-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-{2-oxo-2-[4-(piperidin-1-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-[2-(1,4'-bipiperidin-1'-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.501993
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.0377727
• LogD (pH = 7.4): -2.087055
• Log P: 1.2662642
• 摩尔折射率: 130.0592 cm^3
• 极化性: 50.188553 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.63
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6