1-{2-[4-(4-carboxybutanamido)phenyl]ethyl}piperidin-1-ium-1-olate

• ChemBase编号: 5913
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: [N+]1(CCCCC1)([O-])CCc1ccc(cc1)NC(=O)CCCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)CC[N+]1([O-])CCCCC1)CCCC(=O)O
• InChI: InChI=1S/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)
• InChIKey: RKJXWOJUCCBWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-carboxybutanamido)phenyl]ethyl}piperidin-1-ium-1-olate
• IUPAC传统名: 1-{2-[4-(4-carboxybutanamido)phenyl]ethyl}piperidin-1-ium-1-olate
• 别名: N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE

登记号

• PubChem SID: 160969339; 99444760
• PubChem CID: 3256857

理论计算性质

JChem

• Acid pKa: 4.274494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16260712
• LogD (pH = 7.4): -1.5639309
• Log P: 1.2340208
• 摩尔折射率: 93.8999 cm^3
• 极化性: 35.089203 Å^3
• 极化表面积: 93.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.53
• LOG S: -4.49
• 溶解度: 1.09e-02 g/l

详细说明

DrugBank - DB08289

Drug information: experimental