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

• ChemBase编号: 417669
• 分子式: C19H23ClN4
• 平均质量: 342.86572
• 单一同位素质量: 342.16112444
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4/c1-2-24-15-17(11-19(24)12-21)14-23-9-7-22(8-10-23)13-16-3-5-18(20)6-4-16/h3-6,11,15H,2,7-10,13-14H2,1H3
• InChIKey: PQBXXOGTNKTSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)-1-ethylpyrrole-2-carbonitrile
• 别名: 4-{[4-(4-chlorobenzyl)-1-piperazinyl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5127819
• LogD (pH = 7.4): 3.1594975
• Log P: 3.5267453
• 摩尔折射率: 100.0714 cm^3
• 极化性: 38.29678 Å^3
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.78
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5