2-(2H-1,3-benzodioxol-5-yl)-1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 659000
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S(=O)(=O)(NCC1CN(C(=O)Cc2cc3c(OCO3)cc2)CCC1)N(C)C
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)N(C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H25N3O5S/c1-19(2)26(22,23)18-10-14-4-3-7-20(11-14)17(21)9-13-5-6-15-16(8-13)25-12-24-15/h5-6,8,14,18H,3-4,7,9-12H2,1-2H3
• InChIKey: IDPOJLRXEDBRJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)ethanone
• 别名: N'-{[1-(1,3-benzodioxol-5-ylacetyl)piperidin-3-yl]methyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 11.463933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10684649
• LogD (pH = 7.4): -0.10687772
• Log P: -0.10684449
• 摩尔折射率: 96.462 cm^3
• 极化性: 38.597336 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.54
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4