1-(pyridine-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 468275
• 分子式: C18H17F3N2O2
• 平均质量: 350.3349896
• 单一同位素质量: 350.12421245
• SMILES: C(c1cc(C2(CCN(C(=O)c3ccncc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O2/c19-18(20,21)15-3-1-2-14(12-15)17(25)6-10-23(11-7-17)16(24)13-4-8-22-9-5-13/h1-5,8-9,12,25H,6-7,10-11H2
• InChIKey: FBCZROUMYHGGJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridine-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(pyridine-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-isonicotinoyl-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.894846
• LogD (pH = 7.4): 1.8976793
• Log P: 1.8977157
• 摩尔折射率: 86.9731 cm^3
• 极化性: 32.052113 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.69
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3