N-benzyl-2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 483653
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC)Cc1ccccc1
• InChI: InChI=1S/C24H31N3O5/c1-31-21-10-6-9-19(23(21)32-2)17-26-12-11-25-24(30)20(26)15-22(29)27(13-14-28)16-18-7-4-3-5-8-18/h3-10,20,28H,11-17H2,1-2H3,(H,25,30)
• InChIKey: NBJZHEZUDHRYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: N-benzyl-2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)acetamide
• 别名: N-benzyl-2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.9467535
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4833756
• LogD (pH = 7.4): 0.91470176
• Log P: 0.92422485
• 摩尔折射率: 121.4114 cm^3
• 极化性: 47.215767 Å^3
• 极化表面积: 91.34 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: 6
• 质子供体: 2
• Log P: 2.41
• LOG S: -1.4
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 8