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

• ChemBase编号: 739111
• 分子式: C19H24F3N3O2
• 平均质量: 383.4079696
• 单一同位素质量: 383.18206168
• SMILES: n1c(noc1COC)CN1CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: COCc1onc(n1)CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O2/c1-26-13-18-23-17(24-27-18)12-25-9-3-5-15(11-25)8-7-14-4-2-6-16(10-14)19(20,21)22/h2,4,6,10,15H,3,5,7-9,11-13H2,1H3
• InChIKey: SYKVBJHKRCPDFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0901957
• LogD (pH = 7.4): 4.162058
• Log P: 4.2265964
• 摩尔折射率: 97.5059 cm^3
• 极化性: 35.951817 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.32
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8