1-(2-methylphenyl)-4-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}piperazine

• ChemBase编号: 673672
• 分子式: C21H28N4OS2
• 平均质量: 416.60322
• 单一同位素质量: 416.17045354
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H28N4OS2/c1-16-6-3-4-8-19(16)24-12-10-23(11-13-24)17-7-5-9-25(14-17)20(26)18-15-28-21(22-18)27-2/h3-4,6,8,15,17H,5,7,9-14H2,1-2H3
• InChIKey: XTESAQMQSUNKHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2-methylphenyl)-4-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}piperazine
• 别名: 1-(2-methylphenyl)-4-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5315456
• LogD (pH = 7.4): 4.0942874
• Log P: 4.3642187
• 摩尔折射率: 118.8185 cm^3
• 极化性: 45.01177 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.94
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3