1-benzyl 4-(4,7-dimethyl-2-oxo-2H-chromen-5-yl) piperidine-1,4-dicarboxylate

• ChemBase编号: 209655
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C1CCN(C(=O)OCc2ccccc2)CC1)C)C
• Canonical SMILES: Cc1cc(OC(=O)C2CCN(CC2)C(=O)OCc2ccccc2)c2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C25H25NO6/c1-16-12-20-23(17(2)14-22(27)31-20)21(13-16)32-24(28)19-8-10-26(11-9-19)25(29)30-15-18-6-4-3-5-7-18/h3-7,12-14,19H,8-11,15H2,1-2H3
• InChIKey: WCUDUKXMPCAVET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl 4-(4,7-dimethyl-2-oxo-2H-chromen-5-yl) piperidine-1,4-dicarboxylate
• IUPAC传统名: 1-benzyl 4-(4,7-dimethyl-2-oxochromen-5-yl) piperidine-1,4-dicarboxylate

登记号

• PubChem SID: 164265565
• PubChem CID: 1787202

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.260721
• LogD (pH = 7.4): 4.260721
• Log P: 4.260721
• 摩尔折射率: 118.2379 cm^3
• 极化性: 45.5629 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 6
• 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