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

• ChemBase编号: 757920
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H24N4O/c1-15-4-6-17(7-5-15)12-24-9-8-23(14-20(24)25)13-18-10-19(11-21)22(3)16(18)2/h4-7,10H,8-9,12-14H2,1-3H3
• InChIKey: PJVRBFKSLZZVML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-({4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-{[4-(4-methylbenzyl)-3-oxo-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): 1.7809832
• LogD (pH = 7.4): 2.3627226
• Log P: 2.3786237
• 摩尔折射率: 100.39 cm^3
• 极化性: 37.804024 Å^3
• 极化表面积: 52.27 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: 2.05
• LOG S: -3.67
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 4