3-[2-(methylsulfanyl)benzoyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine

• ChemBase编号: 330457
• 分子式: C16H17N3O2S2
• 平均质量: 347.45508
• 单一同位素质量: 347.0762188
• SMILES: N1(C(=O)c2nsnc2)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)c1nsnc1
• InChI: InChI=1S/C16H17N3O2S2/c1-22-14-7-3-2-6-12(14)15(20)11-5-4-8-19(10-11)16(21)13-9-17-23-18-13/h2-3,6-7,9,11H,4-5,8,10H2,1H3
• InChIKey: QJGNRHIJTSLNBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(methylsulfanyl)benzoyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• IUPAC传统名: 3-[2-(methylsulfanyl)benzoyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• 别名: [2-(methylthio)phenyl][1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.084846
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6510146
• LogD (pH = 7.4): 2.6510146
• Log P: 2.6510146
• 摩尔折射率: 94.1379 cm^3
• 极化性: 35.015568 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.12
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3