N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-[(4-methylphenyl)sulfanyl]piperidine-1-carboxamide

• ChemBase编号: 655006
• 分子式: C16H20N4OS2
• 平均质量: 348.4862
• 单一同位素质量: 348.10785328
• SMILES: c1(sc(nn1)C)NC(=O)N1CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C16H20N4OS2/c1-11-3-5-13(6-4-11)23-14-7-9-20(10-8-14)16(21)17-15-19-18-12(2)22-15/h3-6,14H,7-10H2,1-2H3,(H,17,19,21)
• InChIKey: WEJZAWKFOZCLHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.307063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6510808
• LogD (pH = 7.4): 2.6505778
• Log P: 2.6510887
• 摩尔折射率: 98.0558 cm^3
• 极化性: 36.09166 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.81
• LOG S: -4.14
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3