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

• ChemBase编号: 484121
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(cn(c(c1)C#N)CC)CN1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1cc(n(c1)CC)C#N
• InChI: InChI=1S/C20H24N4O2/c1-3-23-14-17(9-18(23)11-21)12-22-7-8-24(20(25)15-22)13-16-5-4-6-19(10-16)26-2/h4-6,9-10,14H,3,7-8,12-13,15H2,1-2H3
• InChIKey: NNCSZESAGMZUSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4952586
• LogD (pH = 7.4): 1.8575007
• Log P: 1.8647778
• 摩尔折射率: 101.4109 cm^3
• 极化性: 38.632526 Å^3
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.38
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 6