6-[4-(2,6-dimethylpyridine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 664977
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: C(=O)(c1cc(nc(c1)C)C)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C18H19N5O/c1-13-9-16(10-14(2)21-13)18(24)23-7-5-22(6-8-23)17-4-3-15(11-19)12-20-17/h3-4,9-10,12H,5-8H2,1-2H3
• InChIKey: FXIITBJCZOFUND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2,6-dimethylpyridine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[4-(2,6-dimethylpyridine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 6-[4-(2,6-dimethylisonicotinoyl)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): 1.2144729
• LogD (pH = 7.4): 1.2864271
• Log P: 1.2874272
• 摩尔折射率: 92.3827 cm^3
• 极化性: 34.103653 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.32
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 2