ethyl 4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 225076
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCOCC1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1(CCOCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N2O5/c1-3-27-19(24)22-12-10-21(11-13-22)18(23)20(8-14-26-15-9-20)16-4-6-17(25-2)7-5-16/h4-7H,3,8-15H2,1-2H3
• InChIKey: FHMSLYFCVGJLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazine-1-carboxylate

登记号

• PubChem SID: 164280986
• PubChem CID: 27456249

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4203296
• LogD (pH = 7.4): 1.4203296
• Log P: 1.4203296
• 摩尔折射率: 100.7627 cm^3
• 极化性: 39.166847 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds