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

• ChemBase编号: 746330
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1(C2CN(c3nc(C#N)ccc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C19H26N6/c1-23(2)10-5-12-24-13-9-21-19(24)16-6-4-11-25(15-16)18-8-3-7-17(14-20)22-18/h3,7-9,13,16H,4-6,10-12,15H2,1-2H3
• InChIKey: XUSIKXOKCYQJKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9118153
• LogD (pH = 7.4): 0.07965152
• Log P: 2.4325058
• 摩尔折射率: 100.8117 cm^3
• 极化性: 37.868954 Å^3
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.94
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 6