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

• ChemBase编号: 449232
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(=O)N(CCN(C1C)Cc1cn(c(c1)C#N)CC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1cc(n(c1)CC)C#N
• InChI: InChI=1S/C20H24N4O2/c1-4-22-13-16(11-18(22)12-21)14-23-9-10-24(20(25)15(23)2)17-5-7-19(26-3)8-6-17/h5-8,11,13,15H,4,9-10,14H2,1-3H3
• InChIKey: YSUOMSTUCMTDLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[4-(4-methoxyphenyl)-2-methyl-3-oxo-1-piperazinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.566978
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9559991
• LogD (pH = 7.4): 2.3584883
• Log P: 2.3670273
• 摩尔折射率: 101.0698 cm^3
• 极化性: 38.622227 Å^3
• 极化表面积: 61.5 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.75
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 5