1-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}piperidin-4-amine

• ChemBase编号: 463668
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(c(nc([nH]1)CNC1CCN(CC1)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: CN1CCC(CC1)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C22H27N5/c1-16-6-8-17(9-7-16)21-22(19-5-3-4-12-23-19)26-20(25-21)15-24-18-10-13-27(2)14-11-18/h3-9,12,18,24H,10-11,13-15H2,1-2H3,(H,25,26)
• InChIKey: YEJPGJRSPBTWMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}piperidin-4-amine
• 别名: 1-methyl-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.102241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5254661
• LogD (pH = 7.4): 0.8181105
• Log P: 2.6803286
• 摩尔折射率: 109.3291 cm^3
• 极化性: 45.273186 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 3.77
• LOG S: -4.05
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5