3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol

• ChemBase编号: 432772
• 分子式: C15H19F3N2O3
• 平均质量: 332.3181696
• 单一同位素质量: 332.13477714
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CC)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O3/c1-2-14(9-21)6-3-7-20(8-14)13(23)10-4-5-11(15(16,17)18)19-12(10)22/h4-5,21H,2-3,6-9H2,1H3,(H,19,22)
• InChIKey: QQAUNXXJUJTERB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• IUPAC传统名: 3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• 别名: 3-{[3-ethyl-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-6-(trifluoromethyl)-2-pyridinol

理论计算性质

JChem

• Acid pKa: 9.64424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0152633
• LogD (pH = 7.4): 3.012863
• Log P: 3.015294
• 摩尔折射率: 78.0564 cm^3
• 极化性: 28.780308 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.13
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4