({[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}sulfamoyl)dimethylamine

• ChemBase编号: 446356
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S(=O)(=O)(NCC1CN(Cc2oc3c(c2)cccc3)CCC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCC1CCCN(C1)Cc1cc2c(o1)cccc2)C
• InChI: InChI=1S/C17H25N3O3S/c1-19(2)24(21,22)18-11-14-6-5-9-20(12-14)13-16-10-15-7-3-4-8-17(15)23-16/h3-4,7-8,10,14,18H,5-6,9,11-13H2,1-2H3
• InChIKey: IAHZDGGXOWRWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}sulfamoyl)dimethylamine
• IUPAC传统名: ({[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}sulfamoyl)dimethylamine
• 别名: N'-{[1-(1-benzofuran-2-ylmethyl)-3-piperidinyl]methyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 11.468346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6304249
• LogD (pH = 7.4): 0.1436169
• Log P: 1.0122855
• 摩尔折射率: 95.0332 cm^3
• 极化性: 38.907047 Å^3
• 极化表面积: 65.79 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: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.43
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4