2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 623997
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cn(nc1)C)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCCc1cnn(c1)C
• InChI: InChI=1S/C19H31N5O2/c1-23-13-16(12-22-23)7-8-20-18(25)11-17-19(26)21-9-10-24(17)14-15-5-3-2-4-6-15/h12-13,15,17H,2-11,14H2,1H3,(H,20,25)(H,21,26)
• InChIKey: OYEYZZHOMIBQBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.114733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4066714
• LogD (pH = 7.4): 0.30940562
• Log P: 0.8123247
• 摩尔折射率: 112.0868 cm^3
• 极化性: 39.018272 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.26
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7