3-(1-{4-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]butyl}piperidin-2-yl)pyridine; oxalic acid

• ChemBase编号: 218260
• 分子式: C26H34N2O6
• 平均质量: 470.55796
• 单一同位素质量: 470.24168682
• SMILES: N1(C(c2cnccc2)CCCC1)CCCCOc1c(cc(cc1)CC=C)OC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.C=CCc1ccc(c(c1)OC)OCCCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C24H32N2O2.C2H2O4/c1-3-9-20-12-13-23(24(18-20)27-2)28-17-7-6-16-26-15-5-4-11-22(26)21-10-8-14-25-19-21;3-1(4)2(5)6/h3,8,10,12-14,18-19,22H,1,4-7,9,11,15-17H2,2H3;(H,3,4)(H,5,6)
• InChIKey: MRLGGMJOOPPXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{4-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]butyl}piperidin-2-yl)pyridine; oxalic acid
• IUPAC传统名: 3-(1-{4-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]butyl}piperidin-2-yl)pyridine; oxalic acid

登记号

• PubChem SID: 164274170
• PubChem CID: 44667506

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5308857
• LogD (pH = 7.4): 3.0867915
• Log P: 4.769375
• 摩尔折射率: 115.0687 cm^3
• 极化性: 44.897964 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 11
• 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