1-[(3-methylphenyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 260093
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: C(=O)(N1CC(C(=O)O)CCC1)Nc1cc(ccc1)C
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C14H18N2O3/c1-10-4-2-6-12(8-10)15-14(19)16-7-3-5-11(9-16)13(17)18/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,15,19)(H,17,18)
• InChIKey: MKHLPFHXPDCNNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(3-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: 1-[(3-methylphenyl)carbamoyl]piperidine-3-carboxylic acid

登记号

• MDL号: MFCD09045228
• PubChem SID: 164316003
• PubChem CID: 16772900

理论计算性质

• Acid pKa: 4.1550193
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.70585805
• LogD (pH = 7.4): -0.9963498
• Log P: 2.0672023
• 摩尔折射率: 72.6602 cm^3
• 极化性: 27.124165 Å^3
• 极化表面积: 69.64 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

• 熔点: 139 - 141°C
• 疏水性(logP): 1.715

产品相关信息

• 纯度: 95%