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

• ChemBase编号: 348708
• 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)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)CSc1ncccn1
• InChI: InChI=1S/C19H21N3O2S2/c1-25-16-7-5-14(6-8-16)18(24)15-4-2-11-22(12-15)17(23)13-26-19-20-9-3-10-21-19/h3,5-10,15H,2,4,11-13H2,1H3
• InChIKey: IZNHWWYINSKGMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.393007
• 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: 41.3635 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: -4.06
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5