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

• ChemBase编号: 218106
• 分子式: C24H30N2O6
• 平均质量: 442.5048
• 单一同位素质量: 442.21038669
• SMILES: N1(C(c2cnccc2)CCCC1)CCOc1c(cc(cc1)CC=C)OC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.C=CCc1ccc(c(c1)OC)OCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H28N2O2.C2H2O4/c1-3-7-18-10-11-21(22(16-18)25-2)26-15-14-24-13-5-4-9-20(24)19-8-6-12-23-17-19;3-1(4)2(5)6/h3,6,8,10-12,16-17,20H,1,4-5,7,9,13-15H2,2H3;(H,3,4)(H,5,6)
• InChIKey: XKEHPNVQPVNUQE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274016
• PubChem CID: 44667573

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5823715
• LogD (pH = 7.4): 3.3564985
• Log P: 4.1920524
• 摩尔折射率: 105.5587 cm^3
• 极化性: 41.207054 Å^3
• 极化表面积: 34.59 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

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