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

• ChemBase编号: 286025
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: C(=O)(c1ccc(CN2CCC(CC2)CO)cc1)OC
• Canonical SMILES: OCC1CCN(CC1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C15H21NO3/c1-19-15(18)14-4-2-12(3-5-14)10-16-8-6-13(11-17)7-9-16/h2-5,13,17H,6-11H2,1H3
• InChIKey: PYBPXBBOZFWVOY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12622259
• PubChem SID: 180671556
• PubChem CID: 43246171

理论计算性质

• Acid pKa: 15.467189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1814171
• LogD (pH = 7.4): 0.5692348
• Log P: 1.6967798
• 摩尔折射率: 75.1683 cm^3
• 极化性: 29.049913 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 54 - 56°C
• 疏水性(logP): 1.67

产品相关信息

• 纯度: 95%