N-{4-[4-(4-cyanophenyl)-2-methyl-5-oxopiperazin-1-yl]-4-oxobutyl}acetamide

• ChemBase编号: 409151
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)CCCNC(=O)C)c1ccc(C#N)cc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)CCCNC(=O)C)c1ccc(cc1)C#N
• InChI: InChI=1S/C18H22N4O3/c1-13-11-22(16-7-5-15(10-19)6-8-16)18(25)12-21(13)17(24)4-3-9-20-14(2)23/h5-8,13H,3-4,9,11-12H2,1-2H3,(H,20,23)
• InChIKey: LUBMJLJJIPAUGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(4-cyanophenyl)-2-methyl-5-oxopiperazin-1-yl]-4-oxobutyl}acetamide
• IUPAC传统名: N-{4-[4-(4-cyanophenyl)-2-methyl-5-oxopiperazin-1-yl]-4-oxobutyl}acetamide
• 别名: N-{4-[4-(4-cyanophenyl)-2-methyl-5-oxo-1-piperazinyl]-4-oxobutyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.084117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28504807
• LogD (pH = 7.4): -0.28504795
• Log P: -0.28504795
• 摩尔折射率: 92.1664 cm^3
• 极化性: 35.333393 Å^3
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.35
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 5