N-[(5-methylpyrazin-2-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase编号: 677742
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(CC1N(CCCc2ccccc2)CCNC1=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C21H27N5O2/c1-16-13-24-18(14-23-16)15-25-20(27)12-19-21(28)22-9-11-26(19)10-5-8-17-6-3-2-4-7-17/h2-4,6-7,13-14,19H,5,8-12,15H2,1H3,(H,22,28)(H,25,27)
• InChIKey: VLFLPRUJJCMTCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.628991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3141335
• LogD (pH = 7.4): 0.064662226
• Log P: 0.21672037
• 摩尔折射率: 106.4075 cm^3
• 极化性: 41.44907 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.46
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8