1-(piperidin-4-yl)piperidin-3-ol; bis(butanedioic acid)

• ChemBase编号: 310294
• 分子式: C18H32N2O9
• 平均质量: 420.45468
• 单一同位素质量: 420.21078061
• SMILES: N1(CC(O)CCC1)C1CCNCC1.C(=O)(CCC(=O)O)O.C(=O)(CCC(=O)O)O
• Canonical SMILES: OC1CCCN(C1)C1CCNCC1.OC(=O)CCC(=O)O.OC(=O)CCC(=O)O
• InChI: InChI=1S/C10H20N2O.2C4H6O4/c13-10-2-1-7-12(8-10)9-3-5-11-6-4-9;2*5-3(6)1-2-4(7)8/h9-11,13H,1-8H2;2*1-2H2,(H,5,6)(H,7,8)
• InChIKey: JYZHPEOLWNHOOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-4-yl)piperidin-3-ol; bis(butanedioic acid)
• IUPAC传统名: 1-(piperidin-4-yl)piperidin-3-ol; bis(succinic acid)
• 别名: 1,4'-bipiperidin-3-ol disuccinate (salt)

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -6.1535444
• LogD (pH = 7.4): -3.9515326
• Log P: -0.39060983
• 摩尔折射率: 53.648 cm^3
• 极化性: 21.362965 Å^3
• 极化表面积: 35.5 Å^2