1-(dimethyl-1,3-thiazole-4-carbonyl)-4-[(methylsulfanyl)methyl]piperidine

• ChemBase编号: 770978
• 分子式: C13H20N2OS2
• 平均质量: 284.4407
• 单一同位素质量: 284.10170527
• SMILES: c1(nc(sc1C)C)C(=O)N1CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1nc(sc1C)C
• InChI: InChI=1S/C13H20N2OS2/c1-9-12(14-10(2)18-9)13(16)15-6-4-11(5-7-15)8-17-3/h11H,4-8H2,1-3H3
• InChIKey: HVWVKCZUDNDOIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazole-4-carbonyl)-4-[(methylsulfanyl)methyl]piperidine
• IUPAC传统名: 1-(dimethyl-1,3-thiazole-4-carbonyl)-4-[(methylsulfanyl)methyl]piperidine
• 别名: 1-[(2,5-dimethyl-1,3-thiazol-4-yl)carbonyl]-4-[(methylthio)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5018313
• LogD (pH = 7.4): 2.5018456
• Log P: 2.5018458
• 摩尔折射率: 78.4851 cm^3
• 极化性: 29.713299 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.27
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3