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

• ChemBase编号: 756262
• 分子式: C24H26N4
• 平均质量: 370.49004
• 单一同位素质量: 370.21574685
• SMILES: c1(cn(c(c1)C#N)C)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H26N4/c1-26-18-20(16-23(26)17-25)19-27-12-14-28(15-13-27)24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,16,18,24H,12-15,19H2,1H3
• InChIKey: KJIQNZQGTRFOSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[4-(diphenylmethyl)-1-piperazinyl]methyl}-1-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): 1.6774141
• LogD (pH = 7.4): 3.4513972
• Log P: 4.350133
• 摩尔折射率: 114.8008 cm^3
• 极化性: 44.247105 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: 2.48
• LOG S: -3.28
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5