N-methyl-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 429625
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(C1C(=O)NCCN1C/C=C/c1ccccc1)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C22H26N4O2/c1-25(17-19-9-5-11-23-16-19)21(27)15-20-22(28)24-12-14-26(20)13-6-10-18-7-3-2-4-8-18/h2-11,16,20H,12-15,17H2,1H3,(H,24,28)/b10-6+
• InChIKey: KWDOSUIBEYEJLK-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-methyl-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}-N-(3-pyridinylmethyl)acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -1.98
• 极化表面积: 65.54 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.018069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5427163
• LogD (pH = 7.4): 1.2986727
• Log P: 1.3219126
• 摩尔折射率: 110.3544 cm^3
• 极化性: 42.325893 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7