1-ethyl-4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 548753
• 分子式: C19H23FN4
• 平均质量: 326.4111232
• 单一同位素质量: 326.19067498
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H23FN4/c1-2-24-15-17(11-19(24)12-21)14-23-8-6-22(7-9-23)13-16-4-3-5-18(20)10-16/h3-5,10-11,15H,2,6-9,13-14H2,1H3
• InChIKey: JQJVBBHTVPTZBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}-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): 0.9825182
• LogD (pH = 7.4): 2.6556098
• Log P: 3.0654027
• 摩尔折射率: 95.483 cm^3
• 极化性: 36.082317 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: 1.58
• LOG S: -2.19
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5