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

• ChemBase编号: 586209
• 分子式: C9H13FN4OS
• 平均质量: 244.2891232
• 单一同位素质量: 244.07941028
• SMILES: n1c(NC(=O)N2CCC(CC2)F)snc1C
• Canonical SMILES: FC1CCN(CC1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C9H13FN4OS/c1-6-11-8(16-13-6)12-9(15)14-4-2-7(10)3-5-14/h7H,2-5H2,1H3,(H,11,12,13,15)
• InChIKey: VKZGWACZVQVOCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.235113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1291841
• LogD (pH = 7.4): 1.1285853
• Log P: 1.1291978
• 摩尔折射率: 60.5427 cm^3
• 极化性: 21.590979 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: 0.77
• LOG S: -1.64
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1