methyl 2-[1-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyl)piperidin-4-yl]acetate

• ChemBase编号: 226100
• 分子式: C25H25NO5
• 平均质量: 419.4697
• 单一同位素质量: 419.17327291
• SMILES: c12c(C(=O)N3CCC(CC(=O)OC)CC3)cccc2c(=O)c(c(o1)c1ccccc1)C
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C
• InChI: InChI=1S/C25H25NO5/c1-16-22(28)19-9-6-10-20(24(19)31-23(16)18-7-4-3-5-8-18)25(29)26-13-11-17(12-14-26)15-21(27)30-2/h3-10,17H,11-15H2,1-2H3
• InChIKey: VARZJKDZYNMEQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyl)piperidin-4-yl]acetate
• IUPAC传统名: methyl 2-[1-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)piperidin-4-yl]acetate

登记号

• PubChem SID: 164282010
• PubChem CID: 71692078

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0685337
• LogD (pH = 7.4): 3.0685341
• Log P: 3.0685341
• 摩尔折射率: 117.9262 cm^3
• 极化性: 44.715565 Å^3
• 极化表面积: 72.91 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