2-{[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 486986
• 分子式: C16H26N4O2S2
• 平均质量: 370.53324
• 单一同位素质量: 370.14971809
• SMILES: S(=O)(=O)(N1CCN(Cc2nc3c(s2)CCCC3)CC1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)N1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H26N4O2S2/c21-24(22,19-7-3-4-8-19)20-11-9-18(10-12-20)13-16-17-14-5-1-2-6-15(14)23-16/h1-13H2
• InChIKey: SHMRBCXBKGNEPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{[4-(pyrrolidin-1-ylsulfonyl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9117691
• LogD (pH = 7.4): 1.0689378
• Log P: 1.0713593
• 摩尔折射率: 96.164 cm^3
• 极化性: 38.10243 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.35
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2