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

• ChemBase编号: 580981
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1OC)CC
• InChI: InChI=1S/C18H27N3O4/c1-3-20(10-11-22)17(23)12-15-18(24)19-8-9-21(15)13-14-6-4-5-7-16(14)25-2/h4-7,15,22H,3,8-13H2,1-2H3,(H,19,24)
• InChIKey: CCXVFXSLTSOASC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.09775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9300033
• LogD (pH = 7.4): -0.30403548
• Log P: -0.28576908
• 摩尔折射率: 95.0842 cm^3
• 极化性: 36.956947 Å^3
• 极化表面积: 82.11 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: -0.63
• LOG S: -2.52
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8