1-cyclobutanecarbonyl-3-[2-(3-fluorophenyl)ethyl]piperidine

• ChemBase编号: 623497
• 分子式: C18H24FNO
• 平均质量: 289.3876632
• 单一同位素质量: 289.18419261
• SMILES: N1(C(=O)C2CCC2)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)C1CCC1
• InChI: InChI=1S/C18H24FNO/c19-17-8-1-4-14(12-17)9-10-15-5-3-11-20(13-15)18(21)16-6-2-7-16/h1,4,8,12,15-16H,2-3,5-7,9-11,13H2
• InChIKey: GRKYRICGKRDABG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.02241
• LogD (pH = 7.4): 4.022411
• Log P: 4.022411
• 摩尔折射率: 82.3865 cm^3
• 极化性: 31.750776 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: 3.5
• LOG S: -4.45
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4