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

• ChemBase编号: 384786
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1c([nH]cc1CN1CCN(Cc2ncccc2C)CC1)c1ccccc1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C21H25N5/c1-17-6-5-9-22-20(17)16-26-12-10-25(11-13-26)15-19-14-23-21(24-19)18-7-3-2-4-8-18/h2-9,14H,10-13,15-16H2,1H3,(H,23,24)
• InChIKey: HKTSSRPROOBWCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1365912
• LogD (pH = 7.4): 2.6838944
• Log P: 2.8512282
• 摩尔折射率: 115.1597 cm^3
• 极化性: 41.28551 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 3.05
• LOG S: -2.65
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5