2-(piperidin-1-yl)bicyclo[3.3.1]nonan-9-one

• ChemBase编号: 119106
• 分子式: C14H23NO
• 平均质量: 221.33852
• 单一同位素质量: 221.17796436
• SMILES: C12C(=O)C(CCC1N1CCCCC1)CCC2
• Canonical SMILES: O=C1C2CCCC1C(CC2)N1CCCCC1
• InChI: InChI=1S/C14H23NO/c16-14-11-5-4-6-12(14)13(8-7-11)15-9-2-1-3-10-15/h11-13H,1-10H2
• InChIKey: RVZATTSXQJHIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-yl)bicyclo[3.3.1]nonan-9-one
• IUPAC传统名: 2-(piperidin-1-yl)bicyclo[3.3.1]nonan-9-one
• 别名: (1R,2S,5S)-2-(piperidin-1-yl)bicyclo[3.3.1]nonan-9-one

登记号

• PubChem SID: 162107390
• PubChem CID: 580074

理论计算性质

• Acid pKa: 19.22982
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5628997
• LogD (pH = 7.4): 0.45107657
• Log P: 2.8833113
• 摩尔折射率: 65.5795 cm^3
• 极化性: 25.93125 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true