N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-{4-[(dimethylsulfamoyl)amino]phenyl}piperidin-4-amine

• ChemBase编号: 452818
• 分子式: C20H26N6O2S2
• 平均质量: 446.58944
• 单一同位素质量: 446.1558661
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NCc3cc4c(nsn4)cc3)CC2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C20H26N6O2S2/c1-25(2)30(27,28)24-17-4-6-18(7-5-17)26-11-9-16(10-12-26)21-14-15-3-8-19-20(13-15)23-29-22-19/h3-8,13,16,21,24H,9-12,14H2,1-2H3
• InChIKey: BYWSZQBMBYSPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-{4-[(dimethylsulfamoyl)amino]phenyl}piperidin-4-amine
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-{4-[(dimethylsulfamoyl)amino]phenyl}piperidin-4-amine
• 别名: N'-(4-{4-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-1-piperidinyl}phenyl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 13.057787
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2557937
• LogD (pH = 7.4): -0.19098033
• Log P: 1.9575869
• 摩尔折射率: 120.9893 cm^3
• 极化性: 47.882896 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.77
• LOG S: -5.67
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5