3-[2-(2,6-difluorophenyl)ethyl]-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 788312
• 分子式: C15H22F2N2O2S
• 平均质量: 332.4091864
• 单一同位素质量: 332.13700539
• SMILES: S(=O)(=O)(N1CC(CCc2c(F)cccc2F)CCC1)N(C)C
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)S(=O)(=O)N(C)C)F
• InChI: InChI=1S/C15H22F2N2O2S/c1-18(2)22(20,21)19-10-4-5-12(11-19)8-9-13-14(16)6-3-7-15(13)17/h3,6-7,12H,4-5,8-11H2,1-2H3
• InChIKey: BTHVSYVIZZXBDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.427083
• LogD (pH = 7.4): 2.4270844
• Log P: 2.4270844
• 摩尔折射率: 82.7718 cm^3
• 极化性: 32.34997 Å^3
• 极化表面积: 40.62 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.96
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3