3-benzoylpiperidine

• ChemBase编号: 143875
• 分子式: C12H15NO
• 平均质量: 189.2536
• 单一同位素质量: 189.11536411
• SMILES: c1ccc(cc1)C(=O)C1CCCNC1
• Canonical SMILES: O=C(c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C12H15NO/c14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11/h1-3,5-6,11,13H,4,7-9H2
• InChIKey: TXXOWSICLRODES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzoylpiperidine
• IUPAC传统名: 3-benzoylpiperidine
• 别名: Phenyl(piperidin-3-yl)methanone; phenyl(piperidin-3-yl)methanone

登记号

• CAS号: 4842-87-9
• MDL号: MFCD09805314
• PubChem SID: 162238092
• PubChem CID: 6420671

理论计算性质

• Acid pKa: 16.54268
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.37268
• LogD (pH = 7.4): -0.2289798
• Log P: 1.7903787
• 摩尔折射率: 56.7384 cm^3
• 极化性: 22.24009 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C12H15NO

详细说明

Sigma Aldrich - CBR00493

Other Notes
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