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

• ChemBase编号: 323406
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C23H35N3O4/c1-3-30-21-7-5-4-6-19(21)17-26-13-11-24-23(28)20(26)16-22(27)25(2)12-8-18-9-14-29-15-10-18/h4-7,18,20H,3,8-17H2,1-2H3,(H,24,28)
• InChIKey: QPMXPAPFFUJPCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.156637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55046844
• LogD (pH = 7.4): 1.1745735
• Log P: 1.1927347
• 摩尔折射率: 116.7634 cm^3
• 极化性: 45.493538 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -0.42
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7