1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 744940
• 分子式: C18H18F3NO2S
• 平均质量: 369.4012296
• 单一同位素质量: 369.10103448
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)Cc1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)Cc1cccs1
• InChI: InChI=1S/C18H18F3NO2S/c19-18(20,21)14-4-1-3-13(11-14)17(24)6-8-22(9-7-17)16(23)12-15-5-2-10-25-15/h1-5,10-11,24H,6-9,12H2
• InChIKey: QJWFPHAGWGVVJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(thiophen-2-yl)ethanone
• 别名: 1-(2-thienylacetyl)-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): 3.0084348
• LogD (pH = 7.4): 3.0084348
• Log P: 3.008435
• 摩尔折射率: 90.0713 cm^3
• 极化性: 33.681473 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: 2.96
• LOG S: -4.42
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4