1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazine

• ChemBase编号: 367706
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H24N4S/c1-19-8-7-18-17(19)14-21-11-9-20(10-12-21)13-15-3-5-16(22-2)6-4-15/h3-8H,9-14H2,1-2H3
• InChIKey: KJQBNIPRJLYBNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[4-(methylthio)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.029343499
• LogD (pH = 7.4): 1.9852613
• Log P: 2.292825
• 摩尔折射率: 95.2008 cm^3
• 极化性: 36.767277 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 1.54
• LOG S: -1.81
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5