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

• ChemBase编号: 350903
• 分子式: C28H34N2O5
• 平均质量: 478.57996
• 单一同位素质量: 478.2467722
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCC(CC1)OCc1ccccc1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H34N2O5/c1-34-18-8-15-30-26(32)20-28(27(30)33,23-11-6-3-7-12-23)19-25(31)29-16-13-24(14-17-29)35-21-22-9-4-2-5-10-22/h2-7,9-12,24H,8,13-21H2,1H3
• InChIKey: ZKNQPNRTVLQBRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
• 别名: 3-{2-[4-(benzyloxy)-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): 1.9263887
• LogD (pH = 7.4): 1.9263889
• Log P: 1.926389
• 摩尔折射率: 133.2276 cm^3
• 极化性: 51.803104 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -5.32
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9