1-[4-({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)piperidin-1-yl]ethan-1-one

• ChemBase编号: 421431
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c(nc([nH]1)CNC1CCN(C(=O)C)CC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H27N5O/c1-16-6-8-18(9-7-16)22-23(20-5-3-4-12-24-20)27-21(26-22)15-25-19-10-13-28(14-11-19)17(2)29/h3-9,12,19,25H,10-11,13-15H2,1-2H3,(H,26,27)
• InChIKey: LKOCKUZLXYHDGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)piperidin-1-yl]ethanone
• 别名: 1-acetyl-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: 11.095504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68679374
• LogD (pH = 7.4): 1.027603
• Log P: 2.021893
• 摩尔折射率: 113.6003 cm^3
• 极化性: 46.71711 Å^3
• 极化表面积: 73.91 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: 3.17
• LOG S: -4.75
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5