6-{4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 411224
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: N1(c2ncc(C#N)cc2)CCN(CC(CN(C)C)(C)C)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)CC(CN(C)C)(C)C
• InChI: InChI=1S/C17H27N5/c1-17(2,13-20(3)4)14-21-7-9-22(10-8-21)16-6-5-15(11-18)12-19-16/h5-6,12H,7-10,13-14H2,1-4H3
• InChIKey: JISYTOPKIWCUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2038882
• LogD (pH = 7.4): -0.14280112
• Log P: 2.21157
• 摩尔折射率: 92.0587 cm^3
• 极化性: 34.989895 Å^3
• 极化表面积: 46.4 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: 1.55
• LOG S: -1.98
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 5