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

• ChemBase编号: 848313
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: C(C(=O)N(C(C)C)CCOC)C1N(Cc2ccc(cc2)OCC)CCNC1=O
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)OCC)C(C)C
• InChI: InChI=1S/C21H33N3O4/c1-5-28-18-8-6-17(7-9-18)15-23-11-10-22-21(26)19(23)14-20(25)24(16(2)3)12-13-27-4/h6-9,16,19H,5,10-15H2,1-4H3,(H,22,26)
• InChIKey: FMILVGPQUKRZQD-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-methoxyethyl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-isopropyl-N-(2-methoxyethyl)acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.067751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4133733
• LogD (pH = 7.4): 1.1082455
• Log P: 1.1307404
• 摩尔折射率: 109.0028 cm^3
• 极化性: 42.53998 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -1.13
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6