4-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 679929
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: N1(C(=O)CN(Cc2cn(c(c2)C#N)C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H17ClN4O/c1-20-10-13(7-16(20)9-19)11-21-5-6-22(17(23)12-21)15-4-2-3-14(18)8-15/h2-4,7-8,10H,5-6,11-12H2,1H3
• InChIKey: NONWSCAIYDZFRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[4-(3-chlorophenyl)-3-oxo-1-piperazinyl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 17.529581
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9263514
• LogD (pH = 7.4): 2.1983223
• Log P: 2.203171
• 摩尔折射率: 90.1689 cm^3
• 极化性: 34.29663 Å^3
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.48
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 3