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

• ChemBase编号: 15700
• 分子式: C12H18Cl2N2O2
• 平均质量: 293.18952
• 单一同位素质量: 292.07453319
• SMILES: c1ncc(cc1)CN1CCC(CC1)C(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1cccnc1.Cl.Cl
• InChI: InChI=1S/C12H16N2O2.2ClH/c15-12(16)11-3-6-14(7-4-11)9-10-2-1-5-13-8-10;;/h1-2,5,8,11H,3-4,6-7,9H2,(H,15,16);2*1H
• InChIKey: FLINLLCJYJQIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid dihydrochloride
• IUPAC传统名: 1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid dihydrochloride
• 别名: 1-(Pyridin-3-ylmethyl)piperidine-4-carboxylic acid dihydrochloride; 1-(pyrid-3-ylmethyl)piperidine-4-carboxylic acid dihydrochloride; 1-(Pyridin-3-ylmethyl)piperidine-4-carboxylic acid dihydrochloride 95%

登记号

• CAS号: 946409-40-1
• MDL号: MFCD06801260
• PubChem SID: 160979007
• PubChem CID: 42935493

理论计算性质

• Acid pKa: 3.683202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9629862
• LogD (pH = 7.4): -1.9759879
• Log P: -1.9597393
• 摩尔折射率: 60.8257 cm^3
• 极化性: 23.6287 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

分子性质

理化性质

• 疏水性(logP): -2.115

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%