N-{1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 589371
• 分子式: C14H18F2N2O4S
• 平均质量: 348.3655264
• 单一同位素质量: 348.09553451
• SMILES: S(=O)(=O)(NC1CCN(Cc2cc3OC(Oc3cc2)(F)F)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C14H18F2N2O4S/c1-23(19,20)17-11-4-6-18(7-5-11)9-10-2-3-12-13(8-10)22-14(15,16)21-12/h2-3,8,11,17H,4-7,9H2,1H3
• InChIKey: ZKXVPBMFXYZNPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531931
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21307328
• LogD (pH = 7.4): 1.2561562
• Log P: 1.4556837
• 摩尔折射率: 76.8641 cm^3
• 极化性: 31.430634 Å^3
• 极化表面积: 67.87 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: 2.53
• LOG S: -2.89
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3