ethyl 1-({6-oxo-2H,6H-[1,3]dioxolo[4,5-g]chromen-8-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 207791
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cc(=O)oc2c1cc1OCOc1c2
• InChI: InChI=1S/C19H21NO6/c1-2-23-19(22)12-3-5-20(6-4-12)10-13-7-18(21)26-15-9-17-16(8-14(13)15)24-11-25-17/h7-9,12H,2-6,10-11H2,1H3
• InChIKey: FIPOCCMKBUCHFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({6-oxo-2H,6H-[1,3]dioxolo[4,5-g]chromen-8-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-({6-oxo-2H-[1,3]dioxolo[4,5-g]chromen-8-yl}methyl)piperidine-4-carboxylate

登记号

• PubChem SID: 164263701
• PubChem CID: 3758056

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3230806
• LogD (pH = 7.4): 1.5970862
• Log P: 1.7097757
• 摩尔折射率: 92.9986 cm^3
• 极化性: 36.351116 Å^3
• 极化表面积: 74.3 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: Derivatives & analogs of Natural Compounds