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

• ChemBase编号: 735066
• 分子式: C19H24F3N3O2
• 平均质量: 383.4079696
• 单一同位素质量: 383.18206168
• SMILES: n1c(noc1C(C)C)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1noc(n1)C(C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O2/c1-13(2)16-23-17(24-27-16)25-8-6-18(12-26,7-9-25)11-14-4-3-5-15(10-14)19(20,21)22/h3-5,10,13,26H,6-9,11-12H2,1-2H3
• InChIKey: IBLXJTKAEWTGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: [1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-[3-(trifluoromethyl)benzyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4175696
• LogD (pH = 7.4): 4.4175706
• Log P: 4.4175706
• 摩尔折射率: 98.3009 cm^3
• 极化性: 35.45056 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.33
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6