2-(1-methyl-3-oxopiperazin-2-yl)-N-[2-(propan-2-yloxy)ethyl]acetamide

• ChemBase编号: 473882
• 分子式: C12H23N3O3
• 平均质量: 257.32932
• 单一同位素质量: 257.17394161
• SMILES: C1(C(=O)NCCN1C)CC(=O)NCCOC(C)C
• Canonical SMILES: O=C(CC1N(C)CCNC1=O)NCCOC(C)C
• InChI: InChI=1S/C12H23N3O3/c1-9(2)18-7-5-13-11(16)8-10-12(17)14-4-6-15(10)3/h9-10H,4-8H2,1-3H3,(H,13,16)(H,14,17)
• InChIKey: XXFFYFHUICCXIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-3-oxopiperazin-2-yl)-N-[2-(propan-2-yloxy)ethyl]acetamide
• IUPAC传统名: N-(2-isopropoxyethyl)-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-(2-isopropoxyethyl)-2-(1-methyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.954796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.106278
• LogD (pH = 7.4): -1.0744933
• Log P: -1.0165454
• 摩尔折射率: 68.2817 cm^3
• 极化性: 26.779377 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.3
• LOG S: 0.04
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5