({[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}sulfamoyl)dimethylamine

• ChemBase编号: 619325
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc3c(OCCO3)cc2)CCC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCC1CCCN(C1)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C17H27N3O4S/c1-19(2)25(21,22)18-11-15-4-3-7-20(13-15)12-14-5-6-16-17(10-14)24-9-8-23-16/h5-6,10,15,18H,3-4,7-9,11-13H2,1-2H3
• InChIKey: YVNFQZXUVJMLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}sulfamoyl)dimethylamine
• IUPAC传统名: ({[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}sulfamoyl)dimethylamine
• 别名: N'-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]methyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 11.467873
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6773524
• LogD (pH = 7.4): 0.009719577
• Log P: 0.44629353
• 摩尔折射率: 97.272 cm^3
• 极化性: 38.86498 Å^3
• 极化表面积: 71.11 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: 7
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.2
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4