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

• ChemBase编号: 572506
• 分子式: C17H21N3OS2
• 平均质量: 347.49814
• 单一同位素质量: 347.11260431
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C17H21N3OS2/c1-3-14-16(23-19-18-14)17(21)20-10-8-13(9-11-20)22-15-7-5-4-6-12(15)2/h4-7,13H,3,8-11H2,1-2H3
• InChIKey: BMGJSWIEQKFJRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5682862
• LogD (pH = 7.4): 3.5682864
• Log P: 3.5682864
• 摩尔折射率: 97.6498 cm^3
• 极化性: 36.601204 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.48
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4