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

• ChemBase编号: 759476
• 分子式: C19H18F3N3O2S
• 平均质量: 409.4253296
• 单一同位素质量: 409.10718249
• SMILES: N1(C(=O)CSc2ncccn2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)CSc1ncccn1
• InChI: InChI=1S/C19H18F3N3O2S/c20-19(21,22)15-6-4-13(5-7-15)17(27)14-3-1-10-25(11-14)16(26)12-28-18-23-8-2-9-24-18/h2,4-9,14H,1,3,10-12H2
• InChIKey: XEZAPBUNLUENHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.352665
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0248387
• LogD (pH = 7.4): 3.0249023
• Log P: 3.0249033
• 摩尔折射率: 101.2937 cm^3
• 极化性: 37.594482 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.59
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5