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

• ChemBase编号: 350670
• 分子式: C21H21F3N4O2
• 平均质量: 418.4122496
• 单一同位素质量: 418.16166059
• SMILES: n1c(noc1CN1CCC(CC1)OCc1ncccc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc(n1)CN1CCC(CC1)OCc1ccccn1)(F)F
• InChI: InChI=1S/C21H21F3N4O2/c22-21(23,24)16-6-4-15(5-7-16)20-26-19(30-27-20)13-28-11-8-18(9-12-28)29-14-17-3-1-2-10-25-17/h1-7,10,18H,8-9,11-14H2
• InChIKey: BHNHIVDPJITOBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9428524
• LogD (pH = 7.4): 3.4628131
• Log P: 3.6910808
• 摩尔折射率: 116.3376 cm^3
• 极化性: 39.827374 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.5
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6