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

• ChemBase编号: 594815
• 分子式: C23H24F3N3O2
• 平均质量: 431.4507696
• 单一同位素质量: 431.18206168
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O2/c1-30-19-9-5-7-17(14-19)20-10-2-3-11-29(20)15-22-27-21(28-31-22)13-16-6-4-8-18(12-16)23(24,25)26/h4-9,12,14,20H,2-3,10-11,13,15H2,1H3
• InChIKey: WWPHNDFOQLLFME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1840715
• LogD (pH = 7.4): 5.382929
• Log P: 5.474224
• 摩尔折射率: 112.7518 cm^3
• 极化性: 41.761917 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -4.87
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5