2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 743935
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C19H29N3O5/c1-4-21(9-10-23)18(24)12-15-19(25)20-7-8-22(15)13-14-5-6-16(26-2)17(11-14)27-3/h5-6,11,15,23H,4,7-10,12-13H2,1-3H3,(H,20,25)
• InChIKey: GHBDRRINJPAFBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-(2-hydroxyethyl)acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.828991
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9618191
• LogD (pH = 7.4): -0.45584434
• Log P: -0.44344035
• 摩尔折射率: 101.5474 cm^3
• 极化性: 39.495514 Å^3
• 极化表面积: 91.34 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: 6
• 质子供体: 2
• Log P: 1.27
• LOG S: 0.13
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6