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

• ChemBase编号: 536451
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: n1c([nH]cc1CN1[C@H](CN(CC1)C)c1ccccc1)c1ccccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C21H24N4/c1-24-12-13-25(20(16-24)17-8-4-2-5-9-17)15-19-14-22-21(23-19)18-10-6-3-7-11-18/h2-11,14,20H,12-13,15-16H2,1H3,(H,22,23)/t20-/m1/s1
• InChIKey: VMHZRVHIKXWPAA-HXUWFJFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.194971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90430605
• LogD (pH = 7.4): 2.8593554
• Log P: 3.5337744
• 摩尔折射率: 112.4678 cm^3
• 极化性: 40.454712 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: 4.08
• LOG S: -3.1
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4