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

• ChemBase编号: 730780
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CC(N(CC1)C(C)C)C
• Canonical SMILES: CC(N1CCN(CC1C)Cc1nc([nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C19H28N4/c1-14(2)23-11-10-22(12-15(23)3)13-18-16(4)20-19(21-18)17-8-6-5-7-9-17/h5-9,14-15H,10-13H2,1-4H3,(H,20,21)
• InChIKey: UBNRJVPAMHTBLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.520265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3887186
• LogD (pH = 7.4): 1.699931
• Log P: 3.1390536
• 摩尔折射率: 106.9209 cm^3
• 极化性: 38.12432 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: 3.95
• LOG S: -2.72
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3