3-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-1-cyclopentyl-3-(3-fluorophenyl)pyrrolidine-2,5-dione

• ChemBase编号: 359417
• 分子式: C29H31FN2O4
• 平均质量: 490.5658432
• 单一同位素质量: 490.2267857
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CC(C(=O)c2ccccc2)CCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCCC(C2)C(=O)c2ccccc2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C29H31FN2O4/c30-23-12-6-11-22(16-23)29(18-26(34)32(28(29)36)24-13-4-5-14-24)17-25(33)31-15-7-10-21(19-31)27(35)20-8-2-1-3-9-20/h1-3,6,8-9,11-12,16,21,24H,4-5,7,10,13-15,17-19H2
• InChIKey: XIMVEBKLDROYQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-1-cyclopentyl-3-(3-fluorophenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-1-cyclopentyl-3-(3-fluorophenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(3-benzoyl-1-piperidinyl)-2-oxoethyl]-1-cyclopentyl-3-(3-fluorophenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 16.391705
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7084062
• LogD (pH = 7.4): 3.7084064
• Log P: 3.7084064
• 摩尔折射率: 132.9052 cm^3
• 极化性: 51.260136 Å^3
• 极化表面积: 74.76 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: 4.23
• LOG S: -6.61
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 6