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

• ChemBase编号: 526802
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: n1c([nH]cc1CN1CCN(Cc2nc(sc2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C19H23N5S/c1-15-21-18(14-25-15)13-24-9-7-23(8-10-24)12-17-11-20-19(22-17)16-5-3-2-4-6-16/h2-6,11,14H,7-10,12-13H2,1H3,(H,20,22)
• InChIKey: NDNSTURISDVLSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9554317
• LogD (pH = 7.4): 2.241789
• Log P: 2.3373368
• 摩尔折射率: 111.9245 cm^3
• 极化性: 39.90843 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: 2.94
• LOG S: -2.79
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5