3-(3-fluorophenyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 589127
• 分子式: C26H28FN3O4
• 平均质量: 465.5166232
• 单一同位素质量: 465.20638461
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(C(=O)CC)CCC1)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1cccc(c1)F
• InChI: InChI=1S/C26H28FN3O4/c1-2-22(31)19-7-5-11-29(17-19)23(32)13-26(20-8-3-9-21(27)12-20)14-24(33)30(25(26)34)16-18-6-4-10-28-15-18/h3-4,6,8-10,12,15,19H,2,5,7,11,13-14,16-17H2,1H3
• InChIKey: ONKIOEUTSKMXNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(3-fluorophenyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-(3-fluorophenyl)-3-[2-oxo-2-(3-propionyl-1-piperidinyl)ethyl]-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.527367
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.064649
• LogD (pH = 7.4): 2.1354256
• Log P: 2.1364276
• 摩尔折射率: 123.3086 cm^3
• 极化性: 47.45315 Å^3
• 极化表面积: 87.65 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: 2.18
• LOG S: -4.7
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 6