1-(1-propylpiperidin-4-yl)piperidine-3-carboxylic acid dihydrochloride

• ChemBase编号: 23995
• 分子式: C14H28Cl2N2O2
• 平均质量: 327.29032
• 单一同位素质量: 326.15278351
• SMILES: N1(C2CCN(CC2)CCC)CC(CCC1)C(=O)O.Cl.Cl
• Canonical SMILES: CCCN1CCC(CC1)N1CCCC(C1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C14H26N2O2.2ClH/c1-2-7-15-9-5-13(6-10-15)16-8-3-4-12(11-16)14(17)18;;/h12-13H,2-11H2,1H3,(H,17,18);2*1H
• InChIKey: WNFNORUYLOTJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-propylpiperidin-4-yl)piperidine-3-carboxylic acid dihydrochloride
• IUPAC传统名: 1-(1-propylpiperidin-4-yl)piperidine-3-carboxylic acid dihydrochloride
• 别名: 1'-Propyl-[1,4']bipiperidinyl-3-carboxylic acid dihydrochloride

登记号

• MDL号: MFCD09997583
• PubChem SID: 160987302
• PubChem CID: 46735919

理论计算性质

• Acid pKa: 3.6621065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.553415
• LogD (pH = 7.4): -1.8552049
• Log P: -1.4353079
• 摩尔折射率: 72.9397 cm^3
• 极化性: 28.620644 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false