1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine; bis(oxalic acid)

• ChemBase编号: 310296
• 分子式: C16H23N3O8
• 平均质量: 385.36912
• 单一同位素质量: 385.14851471
• SMILES: C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.N1(CCC(NCc2ccncc2)CC1)C
• Canonical SMILES: OC(=O)C(=O)O.OC(=O)C(=O)O.CN1CCC(CC1)NCc1ccncc1
• InChI: InChI=1S/C12H19N3.2C2H2O4/c1-15-8-4-12(5-9-15)14-10-11-2-6-13-7-3-11;2*3-1(4)2(5)6/h2-3,6-7,12,14H,4-5,8-10H2,1H3;2*(H,3,4)(H,5,6)
• InChIKey: WMLGQIWZONRLIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine; bis(oxalic acid)
• IUPAC传统名: 1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine; bis(oxalic acid)
• 别名: 1-methyl-N-(4-pyridinylmethyl)-4-piperidinamine diethanedioate

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.750108
• LogD (pH = 7.4): -2.2871106
• Log P: 0.34072834
• 摩尔折射率: 62.6002 cm^3
• 极化性: 24.662876 Å^3
• 极化表面积: 28.16 Å^2