2-(pyrimidin-2-ylsulfanyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide

• ChemBase编号: 517155
• 分子式: C17H18F3N5OS
• 平均质量: 397.4179296
• 单一同位素质量: 397.11841588
• SMILES: C(c1cnc(N2CC(NC(=O)CSc3ncccn3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)CSc1ncccn1
• InChI: InChI=1S/C17H18F3N5OS/c18-17(19,20)12-4-5-14(23-9-12)25-8-1-3-13(10-25)24-15(26)11-27-16-21-6-2-7-22-16/h2,4-7,9,13H,1,3,8,10-11H2,(H,24,26)
• InChIKey: QETAXTVQROJRFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrimidin-2-ylsulfanyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-(pyrimidin-2-ylsulfanyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• 别名: 2-(2-pyrimidinylthio)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.277744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3819847
• LogD (pH = 7.4): 2.5670772
• Log P: 2.5700843
• 摩尔折射率: 98.2374 cm^3
• 极化性: 35.982754 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 2.59
• LOG S: -5.83
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5