3-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 376328
• 分子式: C26H29FN2O5
• 平均质量: 468.5172632
• 单一同位素质量: 468.20605026
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(COc2cc(F)ccc2)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCCC(C2)COc2cccc(c2)F)CC(=O)N(C1=O)C
• InChI: InChI=1S/C26H29FN2O5/c1-28-23(30)14-26(25(28)32,19-7-3-9-21(12-19)33-2)15-24(31)29-11-5-6-18(16-29)17-34-22-10-4-8-20(27)13-22/h3-4,7-10,12-13,18H,5-6,11,14-17H2,1-2H3
• InChIKey: HNJJXVOZUFYLKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• 别名: 3-(2-{3-[(3-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-3-(3-methoxyphenyl)-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.634472
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3671446
• LogD (pH = 7.4): 2.3671448
• Log P: 2.3671448
• 摩尔折射率: 123.6136 cm^3
• 极化性: 47.79593 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -5.49
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6