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

• ChemBase编号: 730953
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(C2CN(c3nc(C#N)ccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C18H24N6/c1-22(2)11-12-23-10-8-20-18(23)15-5-4-9-24(14-15)17-7-3-6-16(13-19)21-17/h3,6-8,10,15H,4-5,9,11-12,14H2,1-2H3
• InChIKey: ZSEYCHXQBIXCAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3767661
• LogD (pH = 7.4): 0.78327936
• Log P: 2.3725462
• 摩尔折射率: 95.9463 cm^3
• 极化性: 36.02679 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.66
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 5