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

• ChemBase编号: 734364
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: n1c(NC(=O)N2CC(c3cc(ccc3)C)CCC2)snc1C
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C16H20N4OS/c1-11-5-3-6-13(9-11)14-7-4-8-20(10-14)16(21)18-15-17-12(2)19-22-15/h3,5-6,9,14H,4,7-8,10H2,1-2H3,(H,17,18,19,21)
• InChIKey: WRKOPDMZTPOOBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.234378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7442737
• LogD (pH = 7.4): 3.7436738
• Log P: 3.7442873
• 摩尔折射率: 90.2603 cm^3
• 极化性: 33.044945 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.19
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2