N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazine-1-sulfonamide

• ChemBase编号: 551971
• 分子式: C14H24N4O2S2
• 平均质量: 344.49596
• 单一同位素质量: 344.13406803
• SMILES: S(=O)(=O)(N1CCN(Cc2nc3c(s2)CCCC3)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN(CC1)Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C14H24N4O2S2/c1-16(2)22(19,20)18-9-7-17(8-10-18)11-14-15-12-5-3-4-6-13(12)21-14/h3-11H2,1-2H3
• InChIKey: IEXIQAGTALHCQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazine-1-sulfonamide

理论计算性质

Provided by Chembridge

• Log P: 1.5
• LOG S: -1.99
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 88.623 cm^3
• 极化性: 35.153873 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50597113
• LogD (pH = 7.4): 0.66314024
• Log P: 0.66556185