1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 704469
• 分子式: C16H19N3OS2
• 平均质量: 333.47156
• 单一同位素质量: 333.09695424
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)c(nns1)C
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C16H19N3OS2/c1-11-5-3-4-6-14(11)21-13-7-9-19(10-8-13)16(20)15-12(2)17-18-22-15/h3-6,13H,7-10H2,1-2H3
• InChIKey: XMNNCYRLKBJMCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 4-[(2-methylphenyl)thio]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8677504
• LogD (pH = 7.4): 2.8677504
• Log P: 2.8677506
• 摩尔折射率: 93.0229 cm^3
• 极化性: 34.764107 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.93
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3