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

• ChemBase编号: 655166
• 分子式: C14H21F3N4O2
• 平均质量: 334.3373496
• 单一同位素质量: 334.16166059
• SMILES: c1(nc(on1)CN1C(CN2CCOCC2)CCCC1)C(F)(F)F
• Canonical SMILES: FC(c1noc(n1)CN1CCCCC1CN1CCOCC1)(F)F
• InChI: InChI=1S/C14H21F3N4O2/c15-14(16,17)13-18-12(23-19-13)10-21-4-2-1-3-11(21)9-20-5-7-22-8-6-20/h11H,1-10H2
• InChIKey: JHRRLNBGIZMDIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34947783
• LogD (pH = 7.4): 1.8291192
• Log P: 2.0330112
• 摩尔折射率: 79.0842 cm^3
• 极化性: 29.257559 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.95
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5