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

• ChemBase编号: 818293
• 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(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H24N4O/c1-14-7-15(2)9-18(8-14)24-6-5-23(13-20(24)25)12-17-10-19(11-21)22(4)16(17)3/h7-10H,5-6,12-13H2,1-4H3
• InChIKey: XBALCIIBQYZBLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]methyl}-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-{[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 17.532265
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3160863
• LogD (pH = 7.4): 2.8134882
• Log P: 2.8255305
• 摩尔折射率: 100.5962 cm^3
• 极化性: 37.71641 Å^3
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.1
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 3