N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide

• ChemBase编号: 543952
• 分子式: C15H18F2N2O5S
• 平均质量: 376.3756264
• 单一同位素质量: 376.09044913
• SMILES: C1(Oc2c(O1)ccc(NC(=O)N1CC(CS(=O)(=O)C)CCC1)c2)(F)F
• Canonical SMILES: O=C(N1CCCC(C1)CS(=O)(=O)C)Nc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C15H18F2N2O5S/c1-25(21,22)9-10-3-2-6-19(8-10)14(20)18-11-4-5-12-13(7-11)24-15(16,17)23-12/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,18,20)
• InChIKey: XGFXPPNTWLICGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide
• 别名: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(methylsulfonyl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.292869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5307523
• LogD (pH = 7.4): 1.5307517
• Log P: 1.5307523
• 摩尔折射率: 83.8601 cm^3
• 极化性: 33.046597 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.52
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 3