benzyl 4-(hydroxymethyl)piperidine-1-carboxylate

• ChemBase编号: 80544
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: N1(C(=O)OCc2ccccc2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H19NO3/c16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12,16H,6-11H2
• InChIKey: LINIORCIRVAZSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-(hydroxymethyl)piperidine-1-carboxylate
• IUPAC传统名: benzyl 4-(hydroxymethyl)piperidine-1-carboxylate
• 别名: Benzyl 4-(hydroxymethyl)tetrahydro-1(2H)-pyridinecarboxylate; Benzyl 4-(hydroxymethyl)piperidine-1-carboxylate; 4-Hydroxymethyl-piperidine-1-carboxylic acid benzyl ester

登记号

• CAS号: 122860-33-7
• MDL号: MFCD02094490
• PubChem SID: 162067664
• PubChem CID: 736490

理论计算性质

• Acid pKa: 15.467144
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5394884
• LogD (pH = 7.4): 1.5394884
• Log P: 1.5394884
• 摩尔折射率: 69.0378 cm^3
• 极化性: 26.851816 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%; 95+%; 97%