1-(1,2,5-thiadiazole-3-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 693467
• 分子式: C15H14F3N3O2S
• 平均质量: 357.3507696
• 单一同位素质量: 357.07588236
• SMILES: c1(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)nsnc1
• Canonical SMILES: O=C(c1nsnc1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O2S/c16-15(17,18)11-3-1-2-10(8-11)14(23)4-6-21(7-5-14)13(22)12-9-19-24-20-12/h1-3,8-9,23H,4-7H2
• InChIKey: BFPQVGUUARIDFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2,5-thiadiazole-3-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(1,2,5-thiadiazole-3-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8836901
• LogD (pH = 7.4): 1.88369
• Log P: 1.8836901
• 摩尔折射率: 83.5342 cm^3
• 极化性: 30.140327 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.62
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3