3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-[3-(2-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 537871
• 分子式: C28H33FN2O5
• 平均质量: 496.5704232
• 单一同位素质量: 496.23735039
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(COc2c(C)cccc2)CCC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)COc1ccccc1C)c1ccccc1F
• InChI: InChI=1S/C28H33FN2O5/c1-20-8-3-6-12-24(20)36-19-21-9-7-13-30(18-21)25(32)16-28(22-10-4-5-11-23(22)29)17-26(33)31(27(28)34)14-15-35-2/h3-6,8,10-12,21H,7,9,13-19H2,1-2H3
• InChIKey: PWVCRFFSKLFVBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.493336
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9912617
• LogD (pH = 7.4): 2.991262
• Log P: 2.991262
• 摩尔折射率: 133.2351 cm^3
• 极化性: 51.40618 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.91
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8