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

• ChemBase编号: 528611
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: n1c(NC(=O)N2CC(c3c(C)cccc3)CCC2)snc1C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)Nc1snc(n1)C
• InChI: InChI=1S/C16H20N4OS/c1-11-6-3-4-8-14(11)13-7-5-9-20(10-13)16(21)18-15-17-12(2)19-22-15/h3-4,6,8,13H,5,7,9-10H2,1-2H3,(H,17,18,19,21)
• InChIKey: BFLVMHKGMVPEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)piperidine-1-carboxamide
• 别名: 3-(2-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: 33.045097 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: 3.09
• LOG S: -4.14
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2