3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 489221
• 分子式: C25H28FN3O3
• 平均质量: 437.5065232
• 单一同位素质量: 437.21146999
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(CC)CCCC1)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: CCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1cccc(c1)F
• InChI: InChI=1S/C25H28FN3O3/c1-2-21-10-3-4-12-28(21)22(30)14-25(19-8-5-9-20(26)13-19)15-23(31)29(24(25)32)17-18-7-6-11-27-16-18/h5-9,11,13,16,21H,2-4,10,12,14-15,17H2,1H3
• InChIKey: LXZOSDZAHHXIIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.562887
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5949328
• LogD (pH = 7.4): 2.6657097
• Log P: 2.6667116
• 摩尔折射率: 117.9875 cm^3
• 极化性: 45.511925 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -5.11
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5