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

• ChemBase编号: 404786
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(c(nc[nH]1)C)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H23N5/c1-13-4-3-5-17-15(13)10-20-6-8-21(9-7-20)11-16-14(2)18-12-19-16/h3-5,12H,6-11H2,1-2H3,(H,18,19)
• InChIKey: IOMVCVRORGEWQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3286531
• LogD (pH = 7.4): 0.5285337
• Log P: 0.7963574
• 摩尔折射率: 85.0493 cm^3
• 极化性: 32.742546 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.5
• LOG S: 0.55
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4