3-(3-fluoro-4-phenylbenzoyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine

• ChemBase编号: 704799
• 分子式: C22H20FN3O2S
• 平均质量: 409.4765032
• 单一同位素质量: 409.12602612
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(cc3)c3ccccc3)F)CCC2)c(nns1)C
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C22H20FN3O2S/c1-14-21(29-25-24-14)22(28)26-11-5-8-17(13-26)20(27)16-9-10-18(19(23)12-16)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3
• InChIKey: HIICKIOVBBAZAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-phenylbenzoyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(3-fluoro-4-phenylbenzoyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• 别名: (2-fluoro-4-biphenylyl){1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.21779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8969698
• LogD (pH = 7.4): 3.8969698
• Log P: 3.8969698
• 摩尔折射率: 111.001 cm^3
• 极化性: 42.446667 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: 3.52
• LOG S: -5.29
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4