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

• ChemBase编号: 744130
• 分子式: C9H12F2N4OS
• 平均质量: 262.2795864
• 单一同位素质量: 262.06998846
• SMILES: n1c(NC(=O)N2CCC(CC2)(F)F)snc1C
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Nc1snc(n1)C
• InChI: InChI=1S/C9H12F2N4OS/c1-6-12-7(17-14-6)13-8(16)15-4-2-9(10,11)3-5-15/h2-5H2,1H3,(H,12,13,14,16)
• InChIKey: HTIPLQPEDKNYMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2347355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7771268
• LogD (pH = 7.4): 1.7765275
• Log P: 1.7771405
• 摩尔折射率: 60.1131 cm^3
• 极化性: 21.475834 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.51
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1