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

• ChemBase编号: 779524
• 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)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CSc1ncccn1
• InChI: InChI=1S/C19H18F3N3O2S/c20-19(21,22)15-6-1-4-13(10-15)17(27)14-5-2-9-25(11-14)16(26)12-28-18-23-7-3-8-24-18/h1,3-4,6-8,10,14H,2,5,9,11-12H2
• InChIKey: AZTWOYSAMZEGAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.257053
• 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: 37.594627 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: -4.6
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5