3-(1-{2-[2-(3-methoxyphenoxy)ethoxy]ethyl}piperidin-2-yl)pyridine; oxalic acid

• ChemBase编号: 217638
• 分子式: C23H30N2O7
• 平均质量: 446.4935
• 单一同位素质量: 446.20530131
• SMILES: N1(C(c2cnccc2)CCCC1)CCOCCOc1cc(OC)ccc1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cccc(c1)OCCOCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H28N2O3.C2H2O4/c1-24-19-7-4-8-20(16-19)26-15-14-25-13-12-23-11-3-2-9-21(23)18-6-5-10-22-17-18;3-1(4)2(5)6/h4-8,10,16-17,21H,2-3,9,11-15H2,1H3;(H,3,4)(H,5,6)
• InChIKey: CLYKMYFVFUOUGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[2-(3-methoxyphenoxy)ethoxy]ethyl}piperidin-2-yl)pyridine; oxalic acid
• IUPAC传统名: 3-(1-{2-[2-(3-methoxyphenoxy)ethoxy]ethyl}piperidin-2-yl)pyridine; oxalic acid

登记号

• PubChem SID: 164273548
• PubChem CID: 44667414

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29589972
• LogD (pH = 7.4): 2.0654237
• Log P: 3.0465062
• 摩尔折射率: 102.3149 cm^3
• 极化性: 40.279686 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: (COOH)2
• 分类: Derivatives & analogs of Natural Compounds