1-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 710272
• 分子式: C16H22F3NO
• 平均质量: 301.3471896
• 单一同位素质量: 301.16534899
• SMILES: C(c1cc(C2(CCN(CC2)CC(C)C)O)ccc1)(F)(F)F
• Canonical SMILES: CC(CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H22F3NO/c1-12(2)11-20-8-6-15(21,7-9-20)13-4-3-5-14(10-13)16(17,18)19/h3-5,10,12,21H,6-9,11H2,1-2H3
• InChIKey: IKTICHBCOIBYIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-isobutyl-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931707
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.037663136
• LogD (pH = 7.4): 1.4073339
• Log P: 3.2786226
• 摩尔折射率: 77.9325 cm^3
• 极化性: 29.306791 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.77
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4