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

• ChemBase编号: 605354
• 分子式: C15H16F3N3O
• 平均质量: 311.3022496
• 单一同位素质量: 311.12454681
• SMILES: C(c1cc(CN2CCC(c3ncon3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CN1CCC(CC1)c1nocn1)(F)F
• InChI: InChI=1S/C15H16F3N3O/c16-15(17,18)13-3-1-2-11(8-13)9-21-6-4-12(5-7-21)14-19-10-22-20-14/h1-3,8,10,12H,4-7,9H2
• InChIKey: XUFJJKNVTCMXML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4190701
• LogD (pH = 7.4): 3.009624
• Log P: 3.3041234
• 摩尔折射率: 77.6111 cm^3
• 极化性: 27.92644 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.26
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4