3-(3-fluorophenyl)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 364641
• 分子式: C29H28FN3O3
• 平均质量: 485.5493232
• 单一同位素质量: 485.21146999
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(CC1)c1ccccc1)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCC(CC2)c2ccccc2)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C29H28FN3O3/c30-25-10-4-9-24(16-25)29(18-27(35)33(28(29)36)20-21-6-5-13-31-19-21)17-26(34)32-14-11-23(12-15-32)22-7-2-1-3-8-22/h1-10,13,16,19,23H,11-12,14-15,17-18,20H2
• InChIKey: RYLNIBOWLKHDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(3-fluorophenyl)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-(3-fluorophenyl)-3-[2-oxo-2-(4-phenyl-1-piperidinyl)ethyl]-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.562893
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0766587
• LogD (pH = 7.4): 3.1474354
• Log P: 3.1484373
• 摩尔折射率: 133.6883 cm^3
• 极化性: 51.40199 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: 3.34
• LOG S: -6.49
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6