N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase编号: 355811
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)CCCc1ccccc1)Cc1ccncn1
• InChI: InChI=1S/C21H27N5O2/c1-25(15-18-9-10-22-16-24-18)20(27)14-19-21(28)23-11-13-26(19)12-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-10,16,19H,5,8,11-15H2,1H3,(H,23,28)
• InChIKey: MCUNEGBUOPNZKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: N-methyl-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]-N-(4-pyrimidinylmethyl)acetamide

理论计算性质

JChem

• Log P: 0.82086074
• 摩尔折射率: 107.6908 cm^3
• 极化性: 41.528152 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.922138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75187767
• LogD (pH = 7.4): 0.65548384

Provided by Chembridge

• Log P: 1.3
• LOG S: -1.7
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1