6-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 648333
• 分子式: C20H20F3N3O
• 平均质量: 375.3875096
• 单一同位素质量: 375.15584694
• SMILES: C(c1c(CC2(CCN(c3nc(C#N)ccc3)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)c1cccc(n1)C#N)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H20F3N3O/c21-20(22,23)17-6-2-1-4-15(17)12-19(14-27)8-10-26(11-9-19)18-7-3-5-16(13-24)25-18/h1-7,27H,8-12,14H2
• InChIKey: AJNQYZFFBQHGQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-{4-(hydroxymethyl)-4-[2-(trifluoromethyl)benzyl]piperidin-1-yl}pyridine-2-carbonitrile

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): 4.3125954
• LogD (pH = 7.4): 4.3128996
• Log P: 4.3129034
• 摩尔折射率: 97.6029 cm^3
• 极化性: 35.736565 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: 3.24
• LOG S: -4.97
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 5