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

• ChemBase编号: 779114
• 分子式: C14H14F2N4OS
• 平均质量: 324.3489664
• 单一同位素质量: 324.08563853
• SMILES: n1c(NC(=O)N2CCC(CC2)(F)F)snc1c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C14H14F2N4OS/c15-14(16)6-8-20(9-7-14)13(21)18-12-17-11(19-22-12)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,17,18,19,21)
• InChIKey: KOMPCVVTJBFKLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.21955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.620471
• LogD (pH = 7.4): 3.6198454
• Log P: 3.62048
• 摩尔折射率: 90.8998 cm^3
• 极化性: 29.738836 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: 2.07
• LOG S: -3.33
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2