3-{2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 357792
• 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)CCCOC)(CC(=O)N1CCC(CC1)Oc1ccc(F)cc1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)Oc1ccc(cc1)F)c1ccccc1
• InChI: InChI=1S/C27H31FN2O5/c1-34-17-5-14-30-25(32)19-27(26(30)33,20-6-3-2-4-7-20)18-24(31)29-15-12-23(13-16-29)35-22-10-8-21(28)9-11-22/h2-4,6-11,23H,5,12-19H2,1H3
• InChIKey: OVXUQBWUBGJNFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
• 别名: 3-{2-[4-(4-fluorophenoxy)-1-piperidinyl]-2-oxoethyl}-1-(3-methoxypropyl)-3-phenyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.607107
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0356426
• LogD (pH = 7.4): 2.0356429
• Log P: 2.0356429
• 摩尔折射率: 128.3401 cm^3
• 极化性: 49.64577 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: 2.74
• LOG S: -5.55
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8