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

• ChemBase编号: 559726
• 分子式: C21H21F3N4O2
• 平均质量: 418.4122496
• 单一同位素质量: 418.16166059
• SMILES: n1c(noc1CN1CC(OCc2cnccc2)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc(n1)CN1CCCC(C1)OCc1cccnc1)(F)F
• InChI: InChI=1S/C21H21F3N4O2/c22-21(23,24)17-7-5-16(6-8-17)20-26-19(30-27-20)13-28-10-2-4-18(12-28)29-14-15-3-1-9-25-11-15/h1,3,5-9,11,18H,2,4,10,12-14H2
• InChIKey: ZFSNXOWAHWDKLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.826313 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3497095
• LogD (pH = 7.4): 3.7767425
• Log P: 3.9344585
• 摩尔折射率: 116.639 cm^3

Provided by Chembridge

• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.16