3-[2-(2,6-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase编号: 852129
• 分子式: C17H21F2N3O
• 平均质量: 321.3649464
• 单一同位素质量: 321.16526875
• SMILES: n1c(noc1C)CN1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Cc1onc(n1)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C17H21F2N3O/c1-12-20-17(21-23-12)11-22-9-3-4-13(10-22)7-8-14-15(18)5-2-6-16(14)19/h2,5-6,13H,3-4,7-11H2,1H3
• InChIKey: SMNZCLMQVLMJDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(5-methyl-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): 2.76165
• LogD (pH = 7.4): 3.8110693
• Log P: 3.8717837
• 摩尔折射率: 85.5116 cm^3
• 极化性: 31.636492 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.64
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5