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

• ChemBase编号: 720869
• 分子式: C20H19F3N2O2S
• 平均质量: 408.4372696
• 单一同位素质量: 408.11193352
• SMILES: N1(C(=O)CSc2ccncc2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CSc1ccncc1
• InChI: InChI=1S/C20H19F3N2O2S/c21-20(22,23)16-5-1-3-14(11-16)19(27)15-4-2-10-25(12-15)18(26)13-28-17-6-8-24-9-7-17/h1,3,5-9,11,15H,2,4,10,12-13H2
• InChIKey: PMZZMXOSFJBTFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-ylsulfanyl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(pyridin-4-ylsulfanyl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethanone
• 别名: {1-[(4-pyridinylthio)acetyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.257397
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9500167
• LogD (pH = 7.4): 3.0504663
• Log P: 3.051955
• 摩尔折射率: 102.5265 cm^3
• 极化性: 38.393345 Å^3
• 极化表面积: 50.27 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: 3.64
• LOG S: -4.4
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5