4-{[4-(2-methoxybenzoyl)piperazin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 564099
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCN(C(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)Cc1cc(n(c1C)C)C#N
• InChI: InChI=1S/C20H24N4O2/c1-15-16(12-17(13-21)22(15)2)14-23-8-10-24(11-9-23)20(25)18-6-4-5-7-19(18)26-3/h4-7,12H,8-11,14H2,1-3H3
• InChIKey: HRFGHUSIKDMAAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2-methoxybenzoyl)piperazin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(2-methoxybenzoyl)piperazin-1-yl]methyl}-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-{[4-(2-methoxybenzoyl)-1-piperazinyl]methyl}-1,5-dimethyl-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): 1.0080706
• LogD (pH = 7.4): 1.9223907
• Log P: 1.9643785
• 摩尔折射率: 102.46 cm^3
• 极化性: 38.342888 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: 1.17
• LOG S: -3.03
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 4