1-(1,2,5-thiadiazole-3-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 633617
• 分子式: C16H14F3N3O2S
• 平均质量: 369.3614696
• 单一同位素质量: 369.07588236
• SMILES: N1(C(=O)c2nsnc2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)C(=O)c1nsnc1
• InChI: InChI=1S/C16H14F3N3O2S/c17-16(18,19)12-5-3-10(4-6-12)14(23)11-2-1-7-22(9-11)15(24)13-8-20-25-21-13/h3-6,8,11H,1-2,7,9H2
• InChIKey: CPOGDPXMHNUXMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.349707
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9006457
• LogD (pH = 7.4): 2.9006457
• Log P: 2.9006457
• 摩尔折射率: 87.3527 cm^3
• 极化性: 31.401184 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: 3.11
• LOG S: -3.88
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3