3-(2-fluorophenyl)-3-(2-{4-[hydroxy(phenyl)methyl]piperidin-1-yl}-2-oxoethyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

• ChemBase编号: 597052
• 分子式: C27H31FN2O5
• 平均质量: 482.5438432
• 单一同位素质量: 482.22170032
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCC(C(c2ccccc2)O)CC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)C(c1ccccc1)O)c1ccccc1F
• InChI: InChI=1S/C27H31FN2O5/c1-35-16-15-30-24(32)18-27(26(30)34,21-9-5-6-10-22(21)28)17-23(31)29-13-11-20(12-14-29)25(33)19-7-3-2-4-8-19/h2-10,20,25,33H,11-18H2,1H3
• InChIKey: ZSUBXGBRNFNCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-3-(2-{4-[hydroxy(phenyl)methyl]piperidin-1-yl}-2-oxoethyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-fluorophenyl)-3-(2-{4-[hydroxy(phenyl)methyl]piperidin-1-yl}-2-oxoethyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• 别名: 3-(2-fluorophenyl)-3-(2-{4-[hydroxy(phenyl)methyl]-1-piperidinyl}-2-oxoethyl)-1-(2-methoxyethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 14.222519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8863723
• LogD (pH = 7.4): 1.8863723
• Log P: 1.8863724
• 摩尔折射率: 128.3156 cm^3
• 极化性: 49.585075 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 1.89
• LOG S: -5.35
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 7