3-(4-phenoxybenzoyl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidine

• ChemBase编号: 743161
• 分子式: C21H19N3O3S
• 平均质量: 393.45886
• 单一同位素质量: 393.11471248
• SMILES: N1(C(=O)c2nsnc2)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)Oc1ccccc1)C1CCCN(C1)C(=O)c1nsnc1
• InChI: InChI=1S/C21H19N3O3S/c25-20(15-8-10-18(11-9-15)27-17-6-2-1-3-7-17)16-5-4-12-24(14-16)21(26)19-13-22-28-23-19/h1-3,6-11,13,16H,4-5,12,14H2
• InChIKey: FVOMAPVJTYFRBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-phenoxybenzoyl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• IUPAC传统名: 3-(4-phenoxybenzoyl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• 别名: (4-phenoxyphenyl)[1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.497278
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5230844
• LogD (pH = 7.4): 3.5230846
• Log P: 3.5230846
• 摩尔折射率: 107.6198 cm^3
• 极化性: 40.434914 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.19
• LOG S: -3.9
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5