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

• ChemBase编号: 519884
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCO)Cc1c(OCC)cccc1
• Canonical SMILES: OCCNC(=O)CC1C(=O)NCCN1Cc1ccccc1OCC
• InChI: InChI=1S/C17H25N3O4/c1-2-24-15-6-4-3-5-13(15)12-20-9-7-19-17(23)14(20)11-16(22)18-8-10-21/h3-6,14,21H,2,7-12H2,1H3,(H,18,22)(H,19,23)
• InChIKey: DNJOYSRZGACAFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.029838
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.110389
• LogD (pH = 7.4): -0.52550936
• Log P: -0.50944513
• 摩尔折射率: 90.1875 cm^3
• 极化性: 35.12127 Å^3
• 极化表面积: 90.9 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: 3
• Log P: -0.81
• LOG S: -2.26
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8