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

• ChemBase编号: 606575
• 分子式: C20H19F3N2O2S
• 平均质量: 408.4372696
• 单一同位素质量: 408.11193352
• SMILES: N1(C(=O)CSc2ncccc2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)CSc1ccccn1
• InChI: InChI=1S/C20H19F3N2O2S/c21-20(22,23)16-8-6-14(7-9-16)19(27)15-4-3-11-25(12-15)18(26)13-28-17-5-1-2-10-24-17/h1-2,5-10,15H,3-4,11-13H2
• InChIKey: KYWAYOSTBVTHND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.352894
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6435654
• LogD (pH = 7.4): 3.6463766
• Log P: 3.6464126
• 摩尔折射率: 102.84 cm^3
• 极化性: 38.407993 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: 4.04
• LOG S: -5.13
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5