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

• ChemBase编号: 795395
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCO)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: OCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC
• InChI: InChI=1S/C17H25N3O5/c1-24-14-5-3-4-12(16(14)25-2)11-20-8-6-19-17(23)13(20)10-15(22)18-7-9-21/h3-5,13,21H,6-11H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: XKHVHNVDNDXBJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.832988
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4378242
• LogD (pH = 7.4): -1.0325581
• Log P: -1.0239244
• 摩尔折射率: 91.9021 cm^3
• 极化性: 35.830128 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.52
• LOG S: -1.77
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 8