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

• ChemBase编号: 458198
• 分子式: C27H29FN2O5
• 平均质量: 480.5279632
• 单一同位素质量: 480.20605026
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(C(=O)c2ccccc2)CCC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)C(=O)c1ccccc1)c1ccccc1F
• InChI: InChI=1S/C27H29FN2O5/c1-35-15-14-30-24(32)17-27(26(30)34,21-11-5-6-12-22(21)28)16-23(31)29-13-7-10-20(18-29)25(33)19-8-3-2-4-9-19/h2-6,8-9,11-12,20H,7,10,13-18H2,1H3
• InChIKey: HOSQWHXGJROLFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.391117
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3067288
• LogD (pH = 7.4): 2.306729
• Log P: 2.306729
• 摩尔折射率: 127.5355 cm^3
• 极化性: 49.027744 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.61
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 7