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

• ChemBase编号: 731446
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1c([nH]cc1CN1CC(N(CC1)C(C)C)C)c1ccccc1
• Canonical SMILES: CC(N1CCN(CC1C)Cc1c[nH]c(n1)c1ccccc1)C
• InChI: InChI=1S/C18H26N4/c1-14(2)22-10-9-21(12-15(22)3)13-17-11-19-18(20-17)16-7-5-4-6-8-16/h4-8,11,14-15H,9-10,12-13H2,1-3H3,(H,19,20)
• InChIKey: MXEBPWWSMMUJEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3511306
• LogD (pH = 7.4): 1.521938
• Log P: 2.9394922
• 摩尔折射率: 101.7712 cm^3
• 极化性: 36.360077 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: 3.73
• LOG S: -2.22
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3