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

• ChemBase编号: 695732
• 分子式: C13H16F3NO
• 平均质量: 259.2674496
• 单一同位素质量: 259.1183988
• SMILES: C(c1cc(C2(CCN(CC2)C)O)ccc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H16F3NO/c1-17-7-5-12(18,6-8-17)10-3-2-4-11(9-10)13(14,15)16/h2-4,9,18H,5-8H2,1H3
• InChIKey: RQEVAGQWBQPHNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.931725
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7675614
• LogD (pH = 7.4): 0.99613255
• Log P: 2.0343194
• 摩尔折射率: 64.1883 cm^3
• 极化性: 23.843548 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.26
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2