[1-(pyrazin-2-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 664053
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: C(c1c(CC2(CCN(c3nccnc3)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)c1cnccn1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c19-18(20,21)15-4-2-1-3-14(15)11-17(13-25)5-9-24(10-6-17)16-12-22-7-8-23-16/h1-4,7-8,12,25H,5-6,9-11,13H2
• InChIKey: FCQNUJIMKLILPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(pyrazin-2-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(pyrazin-2-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-pyrazin-2-yl-4-[2-(trifluoromethyl)benzyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.094896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8531713
• LogD (pH = 7.4): 2.8532832
• Log P: 2.8532846
• 摩尔折射率: 90.0964 cm^3
• 极化性: 33.03106 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 2.86
• LOG S: -4.2
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5