2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}acetamide

• ChemBase编号: 768973
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(CN(CC(=O)N)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)CC(=O)N
• InChI: InChI=1S/C17H27N3O3/c1-2-23-16-5-3-14(4-6-16)11-20-9-8-19(13-17(18)22)12-15(20)7-10-21/h3-6,15,21H,2,7-13H2,1H3,(H2,18,22)
• InChIKey: AQCMNXAWGDGBEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}acetamide
• IUPAC传统名: 2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}acetamide
• 别名: 2-[4-(4-ethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.695236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9081675
• LogD (pH = 7.4): -0.2800253
• Log P: 0.06156434
• 摩尔折射率: 90.5973 cm^3
• 极化性: 35.411316 Å^3
• 极化表面积: 79.03 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: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.75
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 8