3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,5-dione

• ChemBase编号: 492599
• 分子式: C29H36N2O5
• 平均质量: 492.60654
• 单一同位素质量: 492.26242226
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCC(Cc2ccccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)Cc1ccccc1)c1ccccc1OC
• InChI: InChI=1S/C29H36N2O5/c1-35-18-8-15-31-27(33)21-29(28(31)34,24-11-6-7-12-25(24)36-2)20-26(32)30-16-13-23(14-17-30)19-22-9-4-3-5-10-22/h3-7,9-12,23H,8,13-21H2,1-2H3
• InChIKey: HVCNOYMOJWOSJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-benzyl-1-piperidinyl)-2-oxoethyl]-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.522226
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7988162
• LogD (pH = 7.4): 2.7988162
• Log P: 2.7988162
• 摩尔折射率: 137.9893 cm^3
• 极化性: 53.5549 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: 3.58
• LOG S: -5.51
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8