3-(3-fluoro-4-phenylbenzoyl)-1-(1,2,3-thiadiazole-4-carbonyl)piperidine

• ChemBase编号: 478680
• 分子式: C21H18FN3O2S
• 平均质量: 395.4499232
• 单一同位素质量: 395.11037605
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(cc3)c3ccccc3)F)CCC2)nnsc1
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)c1csnn1
• InChI: InChI=1S/C21H18FN3O2S/c22-18-11-15(8-9-17(18)14-5-2-1-3-6-14)20(26)16-7-4-10-25(12-16)21(27)19-13-28-24-23-19/h1-3,5-6,8-9,11,13,16H,4,7,10,12H2
• InChIKey: USQYMOTWEXNVCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-phenylbenzoyl)-1-(1,2,3-thiadiazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(3-fluoro-4-phenylbenzoyl)-1-(1,2,3-thiadiazole-4-carbonyl)piperidine
• 别名: (2-fluoro-4-biphenylyl)[1-(1,2,3-thiadiazol-4-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.217455
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0190105
• LogD (pH = 7.4): 4.0190105
• Log P: 4.0190105
• 摩尔折射率: 106.2534 cm^3
• 极化性: 40.687794 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.79
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4