3-[2-(2-fluorophenyl)ethyl]-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 737586
• 分子式: C15H23FN2O2S
• 平均质量: 314.4187232
• 单一同位素质量: 314.14642721
• SMILES: S(=O)(=O)(N1CC(CCc2c(F)cccc2)CCC1)N(C)C
• Canonical SMILES: Fc1ccccc1CCC1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H23FN2O2S/c1-17(2)21(19,20)18-11-5-6-13(12-18)9-10-14-7-3-4-8-15(14)16/h3-4,7-8,13H,5-6,9-12H2,1-2H3
• InChIKey: PVHCZZAZRLEYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)ethyl]-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 3-[2-(2-fluorophenyl)ethyl]-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 3-[2-(2-fluorophenyl)ethyl]-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2843812
• LogD (pH = 7.4): 2.2843826
• Log P: 2.2843826
• 摩尔折射率: 82.5554 cm^3
• 极化性: 32.614567 Å^3
• 极化表面积: 40.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.71
• 极化表面积: 40.62 Å^2