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

• ChemBase编号: 835754
• 分子式: C20H24N4S
• 平均质量: 352.49636
• 单一同位素质量: 352.17216779
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CCN(Cc2sccc2)CC1
• Canonical SMILES: Cc1[nH]c(nc1CN1CCN(CC1)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C20H24N4S/c1-16-19(22-20(21-16)17-6-3-2-4-7-17)15-24-11-9-23(10-12-24)14-18-8-5-13-25-18/h2-8,13H,9-12,14-15H2,1H3,(H,21,22)
• InChIKey: KATOQWXHIDNANG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.520191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7775422
• LogD (pH = 7.4): 2.9561718
• Log P: 3.58645
• 摩尔折射率: 114.8372 cm^3
• 极化性: 40.80584 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -3.18
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5