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

• ChemBase编号: 632788
• 分子式: C18H18F3NO2S
• 平均质量: 369.4012296
• 单一同位素质量: 369.10103448
• SMILES: C(c1cc(C2(CCN(C(=O)Cc3cscc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)Cc1cscc1
• InChI: InChI=1S/C18H18F3NO2S/c19-18(20,21)15-3-1-2-14(11-15)17(24)5-7-22(8-6-17)16(23)10-13-4-9-25-12-13/h1-4,9,11-12,24H,5-8,10H2
• InChIKey: LYXWLYSACLKVAP-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-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• 别名: 1-(3-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): 2.8759954
• LogD (pH = 7.4): 2.8759954
• Log P: 2.8759954
• 摩尔折射率: 90.2872 cm^3
• 极化性: 33.679485 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