2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 343375
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: N1(c2cc(ccc2C)Cl)CCN(CC(=O)Nc2nccnc2)CC1
• Canonical SMILES: O=C(Nc1cnccn1)CN1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C17H20ClN5O/c1-13-2-3-14(18)10-15(13)23-8-6-22(7-9-23)12-17(24)21-16-11-19-4-5-20-16/h2-5,10-11H,6-9,12H2,1H3,(H,20,21,24)
• InChIKey: KJDZSSXHBNNZLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(pyrazin-2-yl)acetamide
• 别名: 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.334625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7236384
• LogD (pH = 7.4): 2.1092267
• Log P: 2.117273
• 摩尔折射率: 96.7443 cm^3
• 极化性: 35.959118 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.93
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4