3-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}sulfonyl)pyridine

• ChemBase编号: 625177
• 分子式: C18H20F2N2O2S
• 平均质量: 366.4254064
• 单一同位素质量: 366.12135533
• SMILES: S(=O)(=O)(N1CC(CCc2cc(c(cc2)F)F)CCC1)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C18H20F2N2O2S/c19-17-8-7-14(11-18(17)20)5-6-15-3-2-10-22(13-15)25(23,24)16-4-1-9-21-12-16/h1,4,7-9,11-12,15H,2-3,5-6,10,13H2
• InChIKey: QAQSIJYSOMNKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}sulfonyl)pyridine
• IUPAC传统名: 3-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-ylsulfonyl}pyridine
• 别名: 3-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}sulfonyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3326254
• LogD (pH = 7.4): 3.3326402
• Log P: 3.3326404
• 摩尔折射率: 92.1958 cm^3
• 极化性: 35.77873 Å^3
• 极化表面积: 50.27 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: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.27
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4