N-[(2-ethoxyphenyl)methyl]-N-ethyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 789533
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C1(CC(=O)N(Cc2c(OCC)cccc2)CC)N(C(C)C)CCNC1=O
• Canonical SMILES: CCOc1ccccc1CN(C(=O)CC1C(=O)NCCN1C(C)C)CC
• InChI: InChI=1S/C20H31N3O3/c1-5-22(14-16-9-7-8-10-18(16)26-6-2)19(24)13-17-20(25)21-11-12-23(17)15(3)4/h7-10,15,17H,5-6,11-14H2,1-4H3,(H,21,25)
• InChIKey: PBRNVRTXJSRYAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-(2-ethoxybenzyl)-N-ethyl-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.070053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06494637
• LogD (pH = 7.4): 1.4003911
• Log P: 1.5345238
• 摩尔折射率: 102.7079 cm^3
• 极化性: 39.99827 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8