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

• ChemBase编号: 349546
• 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)CN1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1cc(n(c1)CC)C#N
• InChI: InChI=1S/C20H24N4O2/c1-3-23-15-16(11-18(23)13-21)14-22-7-9-24(10-8-22)20(25)17-5-4-6-19(12-17)26-2/h4-6,11-12,15H,3,7-10,14H2,1-2H3
• InChIKey: XPQNTKHLVGFFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[4-(3-methoxybenzoyl)-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): 1.3684177
• LogD (pH = 7.4): 2.0968049
• Log P: 2.1216252
• 摩尔折射率: 102.0589 cm^3
• 极化性: 38.418095 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: 1.53
• LOG S: -3.34
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 5