1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 494524
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(n(cnc1)C)CN1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1cncn1C
• InChI: InChI=1S/C15H21N5/c1-13-4-3-5-17-15(13)20-8-6-19(7-9-20)11-14-10-16-12-18(14)2/h3-5,10,12H,6-9,11H2,1-2H3
• InChIKey: WSFKCESCKXONIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-[(3-methylimidazol-4-yl)methyl]-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-methylpyridin-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.05987317
• LogD (pH = 7.4): 1.4277554
• Log P: 1.5682961
• 摩尔折射率: 82.0761 cm^3
• 极化性: 30.505795 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.42
• LOG S: -0.53
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3