2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[4-(morpholin-4-yl)butyl]acetamide

• ChemBase编号: 353896
• 分子式: C24H38N4O4
• 平均质量: 446.58292
• 单一同位素质量: 446.28930572
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N(CCCCN1CCOCC1)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(CCCCN1CCOCC1)C
• InChI: InChI=1S/C24H38N4O4/c1-3-32-21-8-6-20(7-9-21)19-28-13-10-25-24(30)22(28)18-23(29)26(2)11-4-5-12-27-14-16-31-17-15-27/h6-9,22H,3-5,10-19H2,1-2H3,(H,25,30)
• InChIKey: OALSZPXYSFWXKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.033037
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8605739
• LogD (pH = 7.4): 0.48599678
• Log P: 0.78179944
• 摩尔折射率: 125.3955 cm^3
• 极化性: 48.860798 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -0.14
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 9