1-benzyl 4-(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl) piperidine-1,4-dicarboxylate

• ChemBase编号: 208104
• 分子式: C28H31NO6
• 平均质量: 477.54884
• 单一同位素质量: 477.21513772
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(=O)C1CCN(C(=O)OCc2ccccc2)CC1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(=O)C1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H31NO6/c1-3-4-10-22-17-25(30)35-26-19(2)24(12-11-23(22)26)34-27(31)21-13-15-29(16-14-21)28(32)33-18-20-8-6-5-7-9-20/h5-9,11-12,17,21H,3-4,10,13-16,18H2,1-2H3
• InChIKey: NHBAVVLLBZHZQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl 4-(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl) piperidine-1,4-dicarboxylate
• IUPAC传统名: 1-benzyl 4-(4-butyl-8-methyl-2-oxochromen-7-yl) piperidine-1,4-dicarboxylate

登记号

• PubChem SID: 164264014
• PubChem CID: 4833987

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.594427
• LogD (pH = 7.4): 5.594427
• Log P: 5.594427
• 摩尔折射率: 132.0409 cm^3
• 极化性: 51.076557 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds