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

• ChemBase编号: 758536
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(c2nc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C19H26N6/c1-23(2)10-4-11-25-14-9-21-19(25)16-7-12-24(13-8-16)18-6-3-5-17(15-20)22-18/h3,5-6,9,14,16H,4,7-8,10-13H2,1-2H3
• InChIKey: HHSFYTYEJTZNEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridine-2-carbonitrile
• IUPAC传统名: 6-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)pyridine-2-carbonitrile
• 别名: 6-(4-{1-[3-(dimethylamino)propyl]-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): -2.094527
• LogD (pH = 7.4): -0.10173498
• Log P: 2.2765985
• 摩尔折射率: 100.9657 cm^3
• 极化性: 37.869366 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: 1.16
• LOG S: -1.92
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 6