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

• ChemBase编号: 684598
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1(N2CCC(c3n(ccn3)CCN(C)C)CC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)c1nccn1CCN(C)C)C
• InChI: InChI=1S/C19H26N6/c1-15-4-5-17(14-20)19(22-15)24-9-6-16(7-10-24)18-21-8-11-25(18)13-12-23(2)3/h4-5,8,11,16H,6-7,9-10,12-13H2,1-3H3
• InChIKey: DBSXARAYRLDFRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8245722
• LogD (pH = 7.4): 0.35878018
• Log P: 1.9621586
• 摩尔折射率: 101.0638 cm^3
• 极化性: 37.788174 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: 1.58
• LOG S: -2.27
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 5