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

• ChemBase编号: 598421
• 分子式: C16H14F3N3O2S
• 平均质量: 369.3614696
• 单一同位素质量: 369.07588236
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)nnsc1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)C(=O)c1csnn1
• InChI: InChI=1S/C16H14F3N3O2S/c17-16(18,19)12-5-3-10(4-6-12)14(23)11-2-1-7-22(8-11)15(24)13-9-25-21-20-13/h3-6,9,11H,1-2,7-8H2
• InChIKey: OBPYYPMCUANLST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2,3-thiadiazole-4-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(1,2,3-thiadiazole-4-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: [1-(1,2,3-thiadiazol-4-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): 3.1069317
• LogD (pH = 7.4): 3.106932
• Log P: 3.106932
• 摩尔折射率: 86.8745 cm^3
• 极化性: 31.390287 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: 1.93
• LOG S: -3.9
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3