2-[4-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 518465
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-25-19(17-6-3-2-4-7-17)9-10-20(25)22(28)27-14-12-26(13-15-27)21-18(16-23)8-5-11-24-21/h2-11H,12-15H2,1H3
• InChIKey: MOVFOBYUYONLNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(1-methyl-5-phenylpyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-{4-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0322692
• LogD (pH = 7.4): 3.0331361
• Log P: 3.033147
• 摩尔折射率: 109.9033 cm^3
• 极化性: 41.887028 Å^3
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -3.22
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 3