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

• ChemBase编号: 461319
• 分子式: C19H21N3O2S2
• 平均质量: 387.51894
• 单一同位素质量: 387.10751893
• SMILES: N1(C(=O)CSc2ncccn2)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)CSc1ncccn1
• InChI: InChI=1S/C19H21N3O2S2/c1-25-16-8-3-2-7-15(16)18(24)14-6-4-11-22(12-14)17(23)13-26-19-20-9-5-10-21-19/h2-3,5,7-10,14H,4,6,11-13H2,1H3
• InChIKey: SIWOOLYUIRHLTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.088642
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7752075
• LogD (pH = 7.4): 2.775271
• Log P: 2.775272
• 摩尔折射率: 108.0789 cm^3
• 极化性: 41.367363 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: 2.79
• LOG S: -3.86
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5