2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 579377
• 分子式: C21H38N4O2
• 平均质量: 378.55202
• 单一同位素质量: 378.29947648
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)CC1CCCCC1)CCN1CCCC1
• InChI: InChI=1S/C21H38N4O2/c1-2-24(15-14-23-11-6-7-12-23)20(26)16-19-21(27)22-10-13-25(19)17-18-8-4-3-5-9-18/h18-19H,2-17H2,1H3,(H,22,27)
• InChIKey: GLZYBHOBJMYIPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-ethyl-N-[2-(1-pyrrolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.410841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8199794
• LogD (pH = 7.4): -0.40983814
• Log P: 1.3762563
• 摩尔折射率: 109.0212 cm^3
• 极化性: 42.69072 Å^3
• 极化表面积: 55.89 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: 4.1
• LOG S: -0.47
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7