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

• ChemBase编号: 635601
• 分子式: C13H19F4N3O2
• 平均质量: 325.3024728
• 单一同位素质量: 325.14133974
• SMILES: n1c(noc1COCC(C(F)F)(F)F)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)COCC(C(F)F)(F)F
• InChI: InChI=1S/C13H19F4N3O2/c1-20-4-2-9(3-5-20)6-10-18-11(22-19-10)7-21-8-13(16,17)12(14)15/h9,12H,2-8H2,1H3
• InChIKey: BYJGQIPBSPGHIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2012155
• LogD (pH = 7.4): 0.508984
• Log P: 1.9659559
• 摩尔折射率: 71.7224 cm^3
• 极化性: 26.446331 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.23
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6