3-[2-(3,4-difluorophenyl)ethyl]-1-(prop-2-ene-1-sulfonyl)piperidine

• ChemBase编号: 396238
• 分子式: C16H21F2NO2S
• 平均质量: 329.4052464
• 单一同位素质量: 329.12610636
• SMILES: S(=O)(=O)(N1CC(CCc2cc(c(cc2)F)F)CCC1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H21F2NO2S/c1-2-10-22(20,21)19-9-3-4-14(12-19)6-5-13-7-8-15(17)16(18)11-13/h2,7-8,11,14H,1,3-6,9-10,12H2
• InChIKey: QWYQPPRPEQCCCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(prop-2-ene-1-sulfonyl)piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(prop-2-ene-1-sulfonyl)piperidine
• 别名: 1-(allylsulfonyl)-3-[2-(3,4-difluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3192258
• LogD (pH = 7.4): 3.3192258
• Log P: 3.3192258
• 摩尔折射率: 83.4902 cm^3
• 极化性: 32.39311 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.6
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5