2-[1-(3-cyanobenzoyl)-3-oxopiperazin-2-yl]-N-methylacetamide

• ChemBase编号: 793065
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: N1(C(=O)c2cc(C#N)ccc2)C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C15H16N4O3/c1-17-13(20)8-12-14(21)18-5-6-19(12)15(22)11-4-2-3-10(7-11)9-16/h2-4,7,12H,5-6,8H2,1H3,(H,17,20)(H,18,21)
• InChIKey: QFFBKBHEQMEIDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-cyanobenzoyl)-3-oxopiperazin-2-yl]-N-methylacetamide
• IUPAC传统名: 2-[1-(3-cyanobenzoyl)-3-oxopiperazin-2-yl]-N-methylacetamide
• 别名: 2-[1-(3-cyanobenzoyl)-3-oxopiperazin-2-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.745352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.80578804
• LogD (pH = 7.4): -0.8057897
• Log P: -0.805788
• 摩尔折射率: 78.7341 cm^3
• 极化性: 29.640028 Å^3
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -2.58
• LOG S: -0.76
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 3