4-(4-chlorobenzoyl)piperidine hydrochloride

• ChemBase编号: 40355
• 分子式: C12H15Cl2NO
• 平均质量: 260.1596
• 单一同位素质量: 259.05306947
• SMILES: C(=O)(c1ccc(cc1)Cl)C1CCNCC1.Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)C1CCNCC1.Cl
• InChI: InChI=1S/C12H14ClNO.ClH/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10;/h1-4,10,14H,5-8H2;1H
• InChIKey: LZUYKOBTHSPKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorobenzoyl)piperidine hydrochloride
• IUPAC传统名: 4-(4-chlorobenzoyl)piperidine hydrochloride
• 别名: (4-Chlorophenyl)(4-piperidinyl)methanone hydrochloride; (4-chlorophenyl)(4-piperidyl)methanone hydrochloride; 4-(4-Chlorobenzoyl)piperidine Hydrochloride; (4-Chlorophenyl)-4-piperidinylmethanone Hydrochloride; 4-[(4-chlorophenyl)carbonyl]piperidine hydrochloride; (4-Chlorophenyl)(piperidin-4-yl)methanone hydrochloride; 4-(4-Chlorobenzoyl)-piperidine hydrochloride; (4-Chlorophenyl)(piperidin-4-yl)methanone hydrochloride; 4-(4-Chlorobenzoyl)piperidine hydrochloride

登记号

• CAS号: 55695-51-7
• MDL号: MFCD00053028
• PubChem SID: 162045118
• PubChem CID: 2777114

理论计算性质

• Acid pKa: 16.554249
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9835419
• LogD (pH = 7.4): -0.3287617
• Log P: 2.2385159
• 摩尔折射率: 61.6972 cm^3
• 极化性: 24.09127 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

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White Solid
• 熔点: 233 - 235°C; 234-238°C; 236 - 237 °C; 236-237°C; 238-239°C
• 疏水性(logP): 1.982

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Harmful/Irritant/Store at -20°C; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: > 95%; >95%; 95%; 95+%; 96%; 98%