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

• ChemBase编号: 461382
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: c1(oc(nn1)C)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: Cc1nnc(o1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2/c1-10-19-20-13(23-10)21-7-5-14(22,6-8-21)11-3-2-4-12(9-11)15(16,17)18/h2-4,9,22H,5-8H2,1H3
• InChIKey: KICSGKRRLFWNOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7141935
• LogD (pH = 7.4): 1.7141939
• Log P: 1.714194
• 摩尔折射率: 79.5264 cm^3
• 极化性: 28.275887 Å^3
• 极化表面积: 62.39 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: 1.23
• LOG S: -3.92
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3