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

• ChemBase编号: 824767
• 分子式: C14H22F3N3O
• 平均质量: 305.3391896
• 单一同位素质量: 305.171497
• SMILES: n1c(noc1CCC(F)(F)F)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H22F3N3O/c1-2-7-20-8-4-11(5-9-20)10-12-18-13(21-19-12)3-6-14(15,16)17/h11H,2-10H2,1H3
• InChIKey: IWOMZYZSDJATOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3228045
• LogD (pH = 7.4): 1.1162016
• Log P: 3.1377003
• 摩尔折射率: 75.3244 cm^3
• 极化性: 27.520552 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: 2.88
• LOG S: -2.88
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6