2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-methylacetamide

• ChemBase编号: 858268
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)OCC)C
• InChI: InChI=1S/C18H27N3O4/c1-3-25-15-6-4-14(5-7-15)13-21-9-8-19-18(24)16(21)12-17(23)20(2)10-11-22/h4-7,16,22H,3,8-13H2,1-2H3,(H,19,24)
• InChIKey: WSRTXSWRWLVFIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1029929
• LogD (pH = 7.4): -0.31523407
• Log P: -0.28576908
• 摩尔折射率: 95.0842 cm^3
• 极化性: 36.956554 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