(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine; (2S)-2-[(Z)-(1-hydroxyethylidene)amino]pentanedioic acid

• ChemBase编号: 288236
• 分子式: C23H37N3O5
• 平均质量: 435.55698
• 单一同位素质量: 435.2733213
• SMILES: CC(C)C[C@@H](c1ccccc1N1CCCCC1)N.C/C(=N/[C@@H](CCC(=O)O)C(=O)O)/O
• Canonical SMILES: CC(C[C@@H](c1ccccc1N1CCCCC1)N)C.OC(=O)CC[C@@H](C(=O)O)/N=C(\O)/C
• InChI: InChI=1S/C16H26N2.C7H11NO5/c1-13(2)12-15(17)14-8-4-5-9-16(14)18-10-6-3-7-11-18;1-4(9)8-5(7(12)13)2-3-6(10)11/h4-5,8-9,13,15H,3,6-7,10-12,17H2,1-2H3;5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t15-;5-/m00/s1
• InChIKey: YPDMBMNFFPWTOV-NXMISADUSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine; (2S)-2-[(Z)-(1-hydroxyethylidene)amino]pentanedioic acid
• IUPAC传统名: (1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine; (2S)-2-[(Z)-(1-hydroxyethylidene)amino]pentanedioic acid
• 别名: (S)-3-Methyl-1-(2-(piperidin-1-yl)phenyl)butan-1-amine (S)-2-acetamidopentanedioate

登记号

• CAS号: 219921-94-5
• MDL号: MFCD09840998
• PubChem SID: 180673767
• PubChem CID: 56965742

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.75129336
• LogD (pH = 7.4): 1.8284812
• Log P: 3.7281094
• 摩尔折射率: 79.1944 cm^3
• 极化性: 30.73378 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%