1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 332963
• 分子式: C19H18F3N3O2S
• 平均质量: 409.4253296
• 单一同位素质量: 409.10718249
• SMILES: c1(nc(on1)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)c1sccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1onc(n1)c1cccs1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O2S/c20-19(21,22)14-4-1-3-13(11-14)18(26)6-8-25(9-7-18)12-16-23-17(24-27-16)15-5-2-10-28-15/h1-5,10-11,26H,6-9,12H2
• InChIKey: OKFCXXCZURUBJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.280065
• LogD (pH = 7.4): 3.5319428
• Log P: 3.6376455
• 摩尔折射率: 111.045 cm^3
• 极化性: 37.566044 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 3.17
• LOG S: -5.5
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4