1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazine

• ChemBase编号: 553428
• 分子式: C17H23N3S2
• 平均质量: 333.51462
• 单一同位素质量: 333.13333975
• SMILES: n1c(csc1C)CN1CCN(Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C17H23N3S2/c1-14-18-16(13-22-14)12-20-9-7-19(8-10-20)11-15-3-5-17(21-2)6-4-15/h3-6,13H,7-12H2,1-2H3
• InChIKey: VEWIFEHJBNJQJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazine
• 别名: 1-[(2-methyl-1,3-thiazol-4-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): 1.1694545
• LogD (pH = 7.4): 2.7195907
• Log P: 2.9777818
• 摩尔折射率: 97.1492 cm^3
• 极化性: 37.711693 Å^3
• 极化表面积: 19.37 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: 1.82
• LOG S: -2.18
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5