1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 748077
• 分子式: C18H22N2O4S2
• 平均质量: 394.50828
• 单一同位素质量: 394.10209919
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H22N2O4S2/c1-12-18(13(2)24-19-12)26(22,23)20-10-4-5-15(11-20)17(21)14-6-8-16(25-3)9-7-14/h6-9,15H,4-5,10-11H2,1-3H3
• InChIKey: CLINHMGNOSRULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3-[4-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.240715
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3335779
• LogD (pH = 7.4): 2.3335798
• Log P: 2.33358
• 摩尔折射率: 103.9964 cm^3
• 极化性: 40.022198 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.24
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3