1-({2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenyl}methyl)piperidine

• ChemBase编号: 353409
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(c2c(nc[nH]2)C)n(c2c(CN3CCCCC3)cccc2)ccn1
• Canonical SMILES: Cc1nc[nH]c1c1nccn1c1ccccc1CN1CCCCC1
• InChI: InChI=1S/C19H23N5/c1-15-18(22-14-21-15)19-20-9-12-24(19)17-8-4-3-7-16(17)13-23-10-5-2-6-11-23/h3-4,7-9,12,14H,2,5-6,10-11,13H2,1H3,(H,21,22)
• InChIKey: ZGMKJNCAOHYHOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenyl}methyl)piperidine
• IUPAC传统名: 1-({2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]phenyl}methyl)piperidine
• 别名: 5'-methyl-1-[2-(piperidin-1-ylmethyl)phenyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.111116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2576644
• LogD (pH = 7.4): 0.44187006
• Log P: 2.4858446
• 摩尔折射率: 117.2165 cm^3
• 极化性: 38.144962 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -3.94
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4