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

• ChemBase编号: 346049
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: C(=O)(N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO)c1nccnc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1cnccn1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O2/c20-19(21,22)15-4-2-1-3-14(15)11-18(13-26)5-9-25(10-6-18)17(27)16-12-23-7-8-24-16/h1-4,7-8,12,26H,5-6,9-11,13H2
• InChIKey: UUZLQFPDUVQJJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8346257
• LogD (pH = 7.4): 1.834626
• Log P: 1.8346261
• 摩尔折射率: 93.8541 cm^3
• 极化性: 34.803936 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.93
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4