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

• ChemBase编号: 485159
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: n1(c(ncc1)c1ccc(SC)cc1)CC(N1CCN(CC1)C)CC
• Canonical SMILES: CCC(N1CCN(CC1)C)Cn1ccnc1c1ccc(cc1)SC
• InChI: InChI=1S/C19H28N4S/c1-4-17(22-13-11-21(2)12-14-22)15-23-10-9-20-19(23)16-5-7-18(24-3)8-6-16/h5-10,17H,4,11-15H2,1-3H3
• InChIKey: OQJCZXHZFPHACV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.011412291
• LogD (pH = 7.4): 2.0251353
• Log P: 3.5363007
• 摩尔折射率: 114.782 cm^3
• 极化性: 41.153183 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.02
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6