2-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]pyridine-4-carbonitrile

• ChemBase编号: 841221
• 分子式: C20H20F3N3O
• 平均质量: 375.3875096
• 单一同位素质量: 375.15584694
• SMILES: C(c1c(CC2(CCN(c3nccc(C#N)c3)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(c1)C#N)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H20F3N3O/c21-20(22,23)17-4-2-1-3-16(17)12-19(14-27)6-9-26(10-7-19)18-11-15(13-24)5-8-25-18/h1-5,8,11,27H,6-7,9-10,12,14H2
• InChIKey: CYJWKPUVCSOIPW-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.9268599
• LogD (pH = 7.4): 3.9270508
• Log P: 3.9270532
• 摩尔折射率: 97.9749 cm^3
• 极化性: 35.73085 Å^3
• 极化表面积: 60.15 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: 3.13
• LOG S: -4.88
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 5