2-methyl-2-{4-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]phenyl}propanenitrile

• ChemBase编号: 581768
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(ncc1)c1ccc(C(C#N)(C)C)cc1
• Canonical SMILES: N#CC(c1ccc(cc1)c1nccc(c1)C(=O)N1CCN(CC1)C)(C)C
• InChI: InChI=1S/C21H24N4O/c1-21(2,15-22)18-6-4-16(5-7-18)19-14-17(8-9-23-19)20(26)25-12-10-24(3)11-13-25/h4-9,14H,10-13H2,1-3H3
• InChIKey: CJAPCPWVOQEXBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-{4-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]phenyl}propanenitrile
• IUPAC传统名: 2-methyl-2-{4-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]phenyl}propanenitrile
• 别名: 2-methyl-2-(4-{4-[(4-methylpiperazin-1-yl)carbonyl]pyridin-2-yl}phenyl)propanenitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4405055
• LogD (pH = 7.4): 2.6375709
• Log P: 2.728459
• 摩尔折射率: 102.9496 cm^3
• 极化性: 40.443535 Å^3
• 极化表面积: 60.23 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: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.79
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3