2-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]pyridine-4-carbonitrile

• ChemBase编号: 461148
• 分子式: C20H20F3N3O
• 平均质量: 375.3875096
• 单一同位素质量: 375.15584694
• SMILES: C(c1cc(CC2(CCN(c3nccc(C#N)c3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)(CO)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H20F3N3O/c21-20(22,23)17-3-1-2-15(10-17)12-19(14-27)5-8-26(9-6-19)18-11-16(13-24)4-7-25-18/h1-4,7,10-11,27H,5-6,8-9,12,14H2
• InChIKey: GXJZSICRKUJYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]pyridine-4-carbonitrile
• 别名: 2-{4-(hydroxymethyl)-4-[3-(trifluoromethyl)benzyl]piperidin-1-yl}isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.094916
• 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: 35.73006 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