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

• ChemBase编号: 785549
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)CC1CCCCC1)CCn1cccn1
• InChI: InChI=1S/C20H33N5O2/c1-2-23(13-14-25-11-6-9-22-25)19(26)15-18-20(27)21-10-12-24(18)16-17-7-4-3-5-8-17/h6,9,11,17-18H,2-5,7-8,10,12-16H2,1H3,(H,21,27)
• InChIKey: HISSKCMKLPPMHM-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-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.182644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.993282
• LogD (pH = 7.4): 0.71011025
• Log P: 1.1813953
• 摩尔折射率: 116.4535 cm^3
• 极化性: 40.93724 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -1.65
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7