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

• ChemBase编号: 671865
• 分子式: C17H20F3NO2
• 平均质量: 327.3414096
• 单一同位素质量: 327.14461355
• SMILES: C(c1cc(C2(CCN(C(=O)C3CCC3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C1CCC1
• InChI: InChI=1S/C17H20F3NO2/c18-17(19,20)14-6-2-5-13(11-14)16(23)7-9-21(10-8-16)15(22)12-3-1-4-12/h2,5-6,11-12,23H,1,3-4,7-10H2
• InChIKey: ZENGYLRRMAIRDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929987
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.485578
• LogD (pH = 7.4): 2.4855785
• Log P: 2.4855785
• 摩尔折射率: 80.4597 cm^3
• 极化性: 30.205633 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.72
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3