1-(1,3-thiazole-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 580562
• 分子式: C16H15F3N2O2S
• 平均质量: 356.3627096
• 单一同位素质量: 356.08063339
• SMILES: c1(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)ncsc1
• Canonical SMILES: O=C(c1cscn1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O2S/c17-16(18,19)12-3-1-2-11(8-12)15(23)4-6-21(7-5-15)14(22)13-9-24-10-20-13/h1-3,8-10,23H,4-7H2
• InChIKey: BNSFFDFOFLWAJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1600308
• LogD (pH = 7.4): 2.160031
• Log P: 2.1600313
• 摩尔折射率: 83.9664 cm^3
• 极化性: 30.886328 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.09
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3