3-[2-(3,4-difluorophenyl)ethyl]-1-(ethanesulfonyl)piperidine

• ChemBase编号: 599400
• 分子式: C15H21F2NO2S
• 平均质量: 317.3945464
• 单一同位素质量: 317.12610636
• SMILES: S(=O)(=O)(N1CC(CCc2cc(c(cc2)F)F)CCC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H21F2NO2S/c1-2-21(19,20)18-9-3-4-13(11-18)6-5-12-7-8-14(16)15(17)10-12/h7-8,10,13H,2-6,9,11H2,1H3
• InChIKey: IYRWWYBHEMIMET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(ethanesulfonyl)piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(ethanesulfonyl)piperidine
• 别名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(ethylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.944784
• LogD (pH = 7.4): 2.944784
• Log P: 2.944784
• 摩尔折射率: 79.0761 cm^3
• 极化性: 30.815985 Å^3
• 极化表面积: 37.38 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: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.35
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3