1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 89956
• 分子式: C12H16N2O2
• 平均质量: 220.26764
• 单一同位素质量: 220.12117776
• SMILES: N1(CCCC(C1)C(=O)O)Cc1ccncc1
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C12H16N2O2/c15-12(16)11-2-1-7-14(9-11)8-10-3-5-13-6-4-10/h3-6,11H,1-2,7-9H2,(H,15,16)
• InChIKey: XYGYEAXXIYGCGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• 别名: 1-(Pyridin-4-ylmethyl)piperidine-3-carboxylic acid

登记号

• MDL号: MFCD03645576
• PubChem SID: 162076811
• PubChem CID: 4547212

理论计算性质

• Acid pKa: 3.0422723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.807895
• LogD (pH = 7.4): -1.8124946
• Log P: -1.8046465
• 摩尔折射率: 60.6717 cm^3
• 极化性: 23.62845 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true