1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine

• ChemBase编号: 780606
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C20H25N5S/c1-15-19(23-20(21-15)17-6-4-3-5-7-17)13-25-10-8-24(9-11-25)12-18-14-26-16(2)22-18/h3-7,14H,8-13H2,1-2H3,(H,21,23)
• InChIKey: OTPFXHYTHQGXGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine
• 别名: 1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 12.520182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8455225
• LogD (pH = 7.4): 2.3964198
• Log P: 2.5368981
• 摩尔折射率: 117.0742 cm^3
• 极化性: 41.672195 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.19
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5