2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-(propan-2-yl)acetamide

• ChemBase编号: 376333
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: C(C(=O)N(C(C)C)CCO)C1N(CC2CCCCC2)CCNC1=O
• Canonical SMILES: OCCN(C(=O)CC1N(CCNC1=O)CC1CCCCC1)C(C)C
• InChI: InChI=1S/C18H33N3O3/c1-14(2)21(10-11-22)17(23)12-16-18(24)19-8-9-20(16)13-15-6-4-3-5-7-15/h14-16,22H,3-13H2,1-2H3,(H,19,24)
• InChIKey: LSXCMRYZDORNOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-isopropylacetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.448864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4336323
• LogD (pH = 7.4): 0.24953106
• Log P: 0.6782874
• 摩尔折射率: 94.1722 cm^3
• 极化性: 37.00016 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -0.72
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6