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

• ChemBase编号: 597556
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1cc(n(c1C)C)C#N
• InChI: InChI=1S/C19H22N4O2/c1-14-15(9-17(11-20)21(14)2)12-22-7-8-23(19(24)13-22)16-5-4-6-18(10-16)25-3/h4-6,9-10H,7-8,12-13H2,1-3H3
• InChIKey: VRWDYVUBAIMFST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.527822
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2230434
• LogD (pH = 7.4): 1.6322546
• Log P: 1.6410165
• 摩尔折射率: 96.977 cm^3
• 极化性: 36.704964 Å^3
• 极化表面积: 61.5 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.39
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 4