N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase编号: 765731
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCCc1ccccc1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H31N5O2/c1-17-15-18(2)27-21(26-17)10-11-24-22(29)16-20-23(30)25-12-14-28(20)13-6-9-19-7-4-3-5-8-19/h3-5,7-8,15,20H,6,9-14,16H2,1-2H3,(H,24,29)(H,25,30)
• InChIKey: YCPQFZBDSQDFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.880923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.004547407
• LogD (pH = 7.4): 1.4149649
• Log P: 1.5853755
• 摩尔折射率: 116.7094 cm^3
• 极化性: 45.05621 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.49
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 9