4-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole

• ChemBase编号: 353078
• 分子式: C21H25N5O2S2
• 平均质量: 443.5855
• 单一同位素质量: 443.14496707
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=S(=O)(c1cccc2c1nsn2)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H25N5O2S2/c27-30(28,20-10-4-9-19-21(20)23-29-22-19)26-11-5-8-18(16-26)25-14-12-24(13-15-25)17-6-2-1-3-7-17/h1-4,6-7,9-10,18H,5,8,11-16H2
• InChIKey: UIPVAGGYYVHTMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole
• IUPAC传统名: 4-[3-(4-phenylpiperazin-1-yl)piperidin-1-ylsulfonyl]-2,1,3-benzothiadiazole
• 别名: 4-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]sulfonyl}-2,1,3-benzothiadiazole

理论计算性质

Provided by Chembridge

• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 3.54
• LOG S: -2.92

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8445041
• LogD (pH = 7.4): 3.2352736
• Log P: 3.3927066
• 摩尔折射率: 120.2706 cm^3
• 极化性: 47.464016 Å^3
• 极化表面积: 69.64 Å^2