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

• ChemBase编号: 685722
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(cn(c(c1)C#N)C)CN1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1cc(n(c1)C)C#N
• InChI: InChI=1S/C19H22N4O2/c1-21-13-15(10-17(21)12-20)14-22-6-8-23(9-7-22)19(24)16-4-3-5-18(11-16)25-2/h3-5,10-11,13H,6-9,14H2,1-2H3
• InChIKey: VEZDNKUGYDVMHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[4-(3-methoxybenzoyl)-1-piperazinyl]methyl}-1-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): 0.96728987
• LogD (pH = 7.4): 1.7368556
• Log P: 1.7648171
• 摩尔折射率: 97.3103 cm^3
• 极化性: 36.578053 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: 1.0
• LOG S: -2.79
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 4