(2S)-4-methyl-1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-2-phenylpiperazine

• ChemBase编号: 518226
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1[C@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C22H26N4/c1-17-20(24-22(23-17)19-11-7-4-8-12-19)15-26-14-13-25(2)16-21(26)18-9-5-3-6-10-18/h3-12,21H,13-16H2,1-2H3,(H,23,24)/t21-/m1/s1
• InChIKey: XVZUHOXEGVUMQM-OAQYLSRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.51993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8615824
• LogD (pH = 7.4): 3.0220346
• Log P: 3.7333357
• 摩尔折射率: 117.6175 cm^3
• 极化性: 42.2187 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: 4.29
• LOG S: -3.25
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4