3-(5-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 844025
• 分子式: C19H19N3OS2
• 平均质量: 369.50366
• 单一同位素质量: 369.09695424
• SMILES: c1(nsc2c1cccc2)N1CCN(Cc2scc(C#CCO)c2)CC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C19H19N3OS2/c23-11-3-4-15-12-16(24-14-15)13-21-7-9-22(10-8-21)19-17-5-1-2-6-18(17)25-20-19/h1-2,5-6,12,14,23H,7-11,13H2
• InChIKey: QIWFVLMXXGDZJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1125574
• LogD (pH = 7.4): 3.6683755
• Log P: 3.9319117
• 摩尔折射率: 102.9758 cm^3
• 极化性: 40.031208 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 3.19
• LOG S: -3.61
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5