dimethyl({[1-(thiophen-3-ylmethyl)piperidin-3-yl]methyl}sulfamoyl)amine

• ChemBase编号: 508854
• 分子式: C13H23N3O2S2
• 平均质量: 317.47062
• 单一同位素质量: 317.12316899
• SMILES: S(=O)(=O)(NCC1CN(Cc2cscc2)CCC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCC1CCCN(C1)Cc1cscc1)C
• InChI: InChI=1S/C13H23N3O2S2/c1-15(2)20(17,18)14-8-12-4-3-6-16(9-12)10-13-5-7-19-11-13/h5,7,11-12,14H,3-4,6,8-10H2,1-2H3
• InChIKey: HVXGOHOJPKCIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[1-(thiophen-3-ylmethyl)piperidin-3-yl]methyl}sulfamoyl)amine
• IUPAC传统名: dimethyl({[1-(thiophen-3-ylmethyl)piperidin-3-yl]methyl}sulfamoyl)amine
• 别名: N,N-dimethyl-N'-{[1-(3-thienylmethyl)piperidin-3-yl]methyl}sulfamide

理论计算性质

JChem

• Acid pKa: 11.468048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6880418
• LogD (pH = 7.4): 0.06713241
• Log P: 0.71360296
• 摩尔折射率: 83.4204 cm^3
• 极化性: 33.207176 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.17
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4