4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 261214
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: C(=O)(c1ccc(CN2CCC(CC2)CO)cc1)O
• Canonical SMILES: OCC1CCN(CC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H19NO3/c16-10-12-5-7-15(8-6-12)9-11-1-3-13(4-2-11)14(17)18/h1-4,12,16H,5-10H2,(H,17,18)
• InChIKey: JTDPUECZOFOMOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}benzoic acid
• 别名: 4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}benzoic acid

登记号

• MDL号: MFCD11523770
• PubChem SID: 164317124
• PubChem CID: 43246172

理论计算性质

• Acid pKa: 3.6300244
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3818021
• LogD (pH = 7.4): -1.3873968
• Log P: -1.3787953
• 摩尔折射率: 70.3992 cm^3
• 极化性: 26.958065 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 219 - 221°C
• 疏水性(logP): -0.826

产品相关信息

• 纯度: 95%