2-[4-(5-methylthiophene-3-carbonyl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase编号: 645713
• 分子式: C17H17N3OS2
• 平均质量: 343.46638
• 单一同位素质量: 343.08130418
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2cc(sc2)C)CC1
• Canonical SMILES: Cc1scc(c1)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H17N3OS2/c1-12-10-13(11-22-12)16(21)19-6-8-20(9-7-19)17-18-14-4-2-3-5-15(14)23-17/h2-5,10-11H,6-9H2,1H3
• InChIKey: JNIRPIOKMDEJAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methylthiophene-3-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC传统名: 2-[4-(5-methylthiophene-3-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• 别名: 2-{4-[(5-methyl-3-thienyl)carbonyl]-1-piperazinyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.259804
• LogD (pH = 7.4): 4.260251
• Log P: 4.260257
• 摩尔折射率: 94.1845 cm^3
• 极化性: 36.23949 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.87
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2