5-chloro-3-[(2,2,3,3,5,5,6,6-2H8)piperazin-1-yl]-1,2-benzothiazole

• ChemBase编号: 164578
• 分子式: C11H12ClN3S
• 平均质量: 253.75108
• 单一同位素质量: 253.04404608
• SMILES: c1c(cc2c(c1)snc2N1CCNCC1)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(ns2)N1CCNCC1
• InChI: InChI=1S/C11H12ClN3S/c12-8-1-2-10-9(7-8)11(14-16-10)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2
• InChIKey: JKDFFXCLXIRDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]-1,2-benzothiazole
• IUPAC传统名: 5-chloro-3-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]-1,2-benzothiazole
• 别名: 5-Chloro-3-(piperazin-1-yl)benzol[d]isothiazole-d8

登记号

• PubChem SID: 162258713
• PubChem CID: 71314806

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.116198495
• LogD (pH = 7.4): 1.4834297
• Log P: 2.8090599
• 摩尔折射率: 68.5356 cm^3
• 极化性: 26.777344 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C379677

A labelled antifungal agent useful for the treatment of fungal infection.