6-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 711931
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C18H24N6/c1-22(2)11-12-24-10-7-20-18(24)16-5-8-23(9-6-16)17-4-3-15(13-19)14-21-17/h3-4,7,10,14,16H,5-6,8-9,11-12H2,1-2H3
• InChIKey: ZWFHEXMJTHJXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 6-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)nicotinonitrile

理论计算性质

JChem

• LogD (pH = 7.4): 0.22746588
• Log P: 1.8307885
• 摩尔折射率: 96.4723 cm^3
• 极化性: 36.021168 Å^3
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.951531

Provided by Chembridge

• Log P: 1.36
• LOG S: -1.98
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0