1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 327469
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1(cncc1)c1ccc(CN2CCN(Cc3ncccc3C)CC2)cc1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H25N5/c1-18-3-2-8-23-21(18)16-25-13-11-24(12-14-25)15-19-4-6-20(7-5-19)26-10-9-22-17-26/h2-10,17H,11-16H2,1H3
• InChIKey: WBTVHBDBXGOGSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31618553
• LogD (pH = 7.4): 1.8971709
• Log P: 2.6266205
• 摩尔折射率: 115.5739 cm^3
• 极化性: 41.29129 Å^3
• 极化表面积: 37.19 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: 1.18
• LOG S: -0.43
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5