2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 539317
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(N2CC(c3n(ccn3)CC)CCC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC(C1)c1nccn1CC)C
• InChI: InChI=1S/C17H21N5/c1-3-21-10-8-19-16(21)15-5-4-9-22(12-15)17-14(11-18)7-6-13(2)20-17/h6-8,10,15H,3-5,9,12H2,1-2H3
• InChIKey: KBTCFOKPXMTILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5225302
• LogD (pH = 7.4): 2.3437433
• Log P: 2.4562294
• 摩尔折射率: 87.6393 cm^3
• 极化性: 32.577263 Å^3
• 极化表面积: 57.74 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: 1.98
• LOG S: -3.31
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 3