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

• ChemBase编号: 693144
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: n1c(noc1CCCN1CCCCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CCCN1CCCCC1)(F)F
• InChI: InChI=1S/C18H22F3N3O/c19-18(20,21)15-7-4-6-14(12-15)13-16-22-17(25-23-16)8-5-11-24-9-2-1-3-10-24/h4,6-7,12H,1-3,5,8-11,13H2
• InChIKey: HSVIAMLNPCHNCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)propyl]piperidine
• IUPAC传统名: 1-[3-(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)propyl]piperidine
• 别名: 1-(3-{3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}propyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2972119
• LogD (pH = 7.4): 3.0481982
• Log P: 4.348837
• 摩尔折射率: 91.4602 cm^3
• 极化性: 33.304626 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.12
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7