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

• ChemBase编号: 368837
• 分子式: C22H22F3N3O2
• 平均质量: 417.4241896
• 单一同位素质量: 417.16641162
• SMILES: n1c(noc1CN1CCC(Oc2c(C)cccc2)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1ccccc1OC1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O2/c1-15-4-2-3-5-19(15)29-18-10-12-28(13-11-18)14-20-26-21(27-30-20)16-6-8-17(9-7-16)22(23,24)25/h2-9,18H,10-14H2,1H3
• InChIKey: NWRBXGUFDPVPBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenoxy)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• IUPAC传统名: 4-(2-methylphenoxy)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• 别名: 4-(2-methylphenoxy)-1-({3-[4-(trifluoromethyl)phenyl]-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): 3.760438
• LogD (pH = 7.4): 5.1158385
• Log P: 5.2574124
• 摩尔折射率: 118.954 cm^3
• 极化性: 40.59373 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.75
• LOG S: -5.56
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5