1-[6-(1-hydroxyethyl)pyridin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 595715
• 分子式: C19H21F3N2O2
• 平均质量: 366.3774496
• 单一同位素质量: 366.15551258
• SMILES: n1c(N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)cccc1C(O)C
• Canonical SMILES: CC(c1cccc(n1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C19H21F3N2O2/c1-13(25)16-6-3-7-17(23-16)24-10-8-18(26,9-11-24)14-4-2-5-15(12-14)19(20,21)22/h2-7,12-13,25-26H,8-11H2,1H3
• InChIKey: DJYCZHTWPVIWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(1-hydroxyethyl)pyridin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[6-(1-hydroxyethyl)pyridin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[6-(1-hydroxyethyl)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.728287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6092722
• LogD (pH = 7.4): 3.1697872
• Log P: 3.185111
• 摩尔折射率: 93.631 cm^3
• 极化性: 34.6075 Å^3
• 极化表面积: 56.59 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: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.56
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4