2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 850771
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)C)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C20H27N5O3/c1-3-28-17-6-4-15(5-7-17)14-25-9-8-21-20(27)18(25)10-19(26)22-11-16-12-23-24(2)13-16/h4-7,12-13,18H,3,8-11,14H2,1-2H3,(H,21,27)(H,22,26)
• InChIKey: TUNVLRSUBPQUCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.605191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42281437
• LogD (pH = 7.4): 0.3079841
• Log P: 0.33299005
• 摩尔折射率: 117.4112 cm^3
• 极化性: 40.80932 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 2
• Log P: 1.38
• LOG S: -1.84
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6