3,3,3-trifluoro-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 821657
• 分子式: C15H15F6NO2
• 平均质量: 355.2755192
• 单一同位素质量: 355.10069805
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)CC(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)CC(F)(F)F
• InChI: InChI=1S/C15H15F6NO2/c16-14(17,18)9-12(23)22-6-4-13(24,5-7-22)10-2-1-3-11(8-10)15(19,20)21/h1-3,8,24H,4-7,9H2
• InChIKey: ZINAQWYQEASWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}propan-1-one
• 别名: 4-[3-(trifluoromethyl)phenyl]-1-(3,3,3-trifluoropropanoyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 10.866994
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3261747
• LogD (pH = 7.4): 2.3260286
• Log P: 2.3261766
• 摩尔折射率: 74.0189 cm^3
• 极化性: 26.973295 Å^3
• 极化表面积: 40.54 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: 2.87
• LOG S: -4.24
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4