1-{[cyclohexyl(methyl)carbamoyl]methyl}piperidine-2-carboxylic acid

• ChemBase编号: 241703
• 分子式: C15H26N2O3
• 平均质量: 282.37854
• 单一同位素质量: 282.1943427
• SMILES: N1(CC(=O)N(C2CCCCC2)C)C(C(=O)O)CCCC1
• Canonical SMILES: CN(C(=O)CN1CCCCC1C(=O)O)C1CCCCC1
• InChI: InChI=1S/C15H26N2O3/c1-16(12-7-3-2-4-8-12)14(18)11-17-10-6-5-9-13(17)15(19)20/h12-13H,2-11H2,1H3,(H,19,20)
• InChIKey: LVHKXIWGAWHUEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[cyclohexyl(methyl)carbamoyl]methyl}piperidine-2-carboxylic acid
• IUPAC传统名: 1-{[cyclohexyl(methyl)carbamoyl]methyl}piperidine-2-carboxylic acid
• 别名: 1-{[cyclohexyl(methyl)carbamoyl]methyl}piperidine-2-carboxylic acid

登记号

• MDL号: MFCD13696089
• PubChem SID: 164297613
• PubChem CID: 43441120

理论计算性质

• Acid pKa: 3.3798392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63608676
• LogD (pH = 7.4): -1.2219256
• Log P: -0.6292845
• 摩尔折射率: 76.6744 cm^3
• 极化性: 30.165668 Å^3
• 极化表面积: 60.85 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

• 疏水性(logP): 1.328

产品相关信息

• 纯度: 95%