1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-4-(1,3-thiazol-2-yl)piperazine

• ChemBase编号: 603442
• 分子式: C17H24N4S2
• 平均质量: 348.52926
• 单一同位素质量: 348.14423879
• SMILES: c1(N2CCN(Cc3scc(c3)CN3CCCC3)CC2)nccs1
• Canonical SMILES: C1CCN(C1)Cc1csc(c1)CN1CCN(CC1)c1nccs1
• InChI: InChI=1S/C17H24N4S2/c1-2-5-19(4-1)12-15-11-16(23-14-15)13-20-6-8-21(9-7-20)17-18-3-10-22-17/h3,10-11,14H,1-2,4-9,12-13H2
• InChIKey: LUALMEJRCYTPCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-4-(1,3-thiazol-2-yl)piperazine
• IUPAC传统名: 1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-4-(1,3-thiazol-2-yl)piperazine
• 别名: 1-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-4-(1,3-thiazol-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1286738
• LogD (pH = 7.4): 1.7440366
• Log P: 3.2560008
• 摩尔折射率: 98.8046 cm^3
• 极化性: 37.48872 Å^3
• 极化表面积: 22.61 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: 1.38
• LOG S: -1.91
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5