2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 822816
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)CC1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C21H32N4O2/c1-2-24(15-18-8-10-22-11-9-18)20(26)14-19-21(27)23-12-13-25(19)16-17-6-4-3-5-7-17/h8-11,17,19H,2-7,12-16H2,1H3,(H,23,27)
• InChIKey: JBEXTWCIFSLLDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-ethyl-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.207337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8170241
• LogD (pH = 7.4): 0.9874706
• Log P: 1.4586151
• 摩尔折射率: 105.9168 cm^3
• 极化性: 41.37699 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 2.96
• LOG S: -0.92
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6