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

• ChemBase编号: 791947
• 分子式: C23H24F3N3O2
• 平均质量: 431.4507696
• 单一同位素质量: 431.18206168
• SMILES: n1c(noc1CN1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO)c1ccccc1
• Canonical SMILES: OCC1(CCN(CC1)Cc1onc(n1)c1ccccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O2/c24-23(25,26)19-8-4-5-17(13-19)14-22(16-30)9-11-29(12-10-22)15-20-27-21(28-31-20)18-6-2-1-3-7-18/h1-8,13,30H,9-12,14-16H2
• InChIKey: JZZCHHDQTTUMKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9416156
• LogD (pH = 7.4): 4.5696564
• Log P: 4.9068418
• 摩尔折射率: 123.565 cm^3
• 极化性: 42.36677 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.74
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6