4-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 710249
• 分子式: C19H23ClN4
• 平均质量: 342.86572
• 单一同位素质量: 342.16112444
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H23ClN4/c1-15-17(11-19(12-21)22(15)2)14-24-8-6-23(7-9-24)13-16-4-3-5-18(20)10-16/h3-5,10-11H,6-9,13-14H2,1-2H3
• InChIKey: JKRLZXMBSSDOJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-{[4-(3-chlorobenzyl)-1-piperazinyl]methyl}-1,5-dimethyl-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): 1.161247
• LogD (pH = 7.4): 2.8744495
• Log P: 3.3694987
• 摩尔折射率: 100.4725 cm^3
• 极化性: 38.218967 Å^3
• 极化表面积: 35.2 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: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.72
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 4