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

• ChemBase编号: 405275
• 分子式: C20H20F3NO2S
• 平均质量: 395.4385096
• 单一同位素质量: 395.11668455
• SMILES: c1(scc(c1)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)C(=O)C
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H20F3NO2S/c1-13(25)18-8-14(12-27-18)10-24-7-3-5-16(11-24)19(26)15-4-2-6-17(9-15)20(21,22)23/h2,4,6,8-9,12,16H,3,5,7,10-11H2,1H3
• InChIKey: ABRWXEOFKBRZFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({3-[3-(trifluoromethyl)benzoyl]-1-piperidinyl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.898455
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9849355
• LogD (pH = 7.4): 4.1604943
• Log P: 4.2462773
• 摩尔折射率: 99.9121 cm^3
• 极化性: 37.128227 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.36
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5