1-cyclobutanecarbonyl-3-[2-(2,4-difluorophenyl)ethyl]piperidine

• ChemBase编号: 482457
• 分子式: C18H23F2NO
• 平均质量: 307.3781264
• 单一同位素质量: 307.1747708
• SMILES: N1(C(=O)C2CCC2)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)C1CCC1
• InChI: InChI=1S/C18H23F2NO/c19-16-9-8-14(17(20)11-16)7-6-13-3-2-10-21(12-13)18(22)15-4-1-5-15/h8-9,11,13,15H,1-7,10,12H2
• InChIKey: XDGAEOHNJAGKKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-3-[2-(2,4-difluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-cyclobutanecarbonyl-3-[2-(2,4-difluorophenyl)ethyl]piperidine
• 别名: 1-(cyclobutylcarbonyl)-3-[2-(2,4-difluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.165112
• LogD (pH = 7.4): 4.165113
• Log P: 4.165113
• 摩尔折射率: 82.6029 cm^3
• 极化性: 31.444828 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.71
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4