1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-4-(propan-2-yl)piperazine

• ChemBase编号: 865770
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)Cc1nc([nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C18H26N4/c1-14(2)22-11-9-21(10-12-22)13-17-15(3)19-18(20-17)16-7-5-4-6-8-16/h4-8,14H,9-13H2,1-3H3,(H,19,20)
• InChIKey: NXCRNSQXHNYECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-4-(propan-2-yl)piperazine
• IUPAC传统名: 1-isopropyl-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine
• 别名: 1-isopropyl-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 12.520225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.609737
• LogD (pH = 7.4): 1.5533998
• Log P: 2.7224786
• 摩尔折射率: 102.5021 cm^3
• 极化性: 36.277683 Å^3
• 极化表面积: 35.16 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: 3.43
• LOG S: -2.49
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3