5-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-9-yl acetate

• ChemBase编号: 199431
• 分子式: C26H27N3O5
• 平均质量: 461.50968
• 单一同位素质量: 461.19507098
• SMILES: c12c(c3c(oc1=O)ccc(c3)OC(=O)C)CCCN2C(=O)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)c1CCCN(c1c(=O)o2)C(=O)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H27N3O5/c1-18(30)33-20-9-10-23-22(16-20)21-8-5-11-29(25(21)26(32)34-23)24(31)17-27-12-14-28(15-13-27)19-6-3-2-4-7-19/h2-4,6-7,9-10,16H,5,8,11-15,17H2,1H3
• InChIKey: DUJUJTKXCOLQDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-9-yl acetate
• IUPAC传统名: 5-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-1H,2H,3H-chromeno[3,4-b]pyridin-9-yl acetate

登记号

• PubChem SID: 164255341
• PubChem CID: 1503624

理论计算性质

• Acid pKa: 19.628677
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4788983
• LogD (pH = 7.4): 2.4058325
• Log P: 2.4493067
• 摩尔折射率: 127.7754 cm^3
• 极化性: 48.722755 Å^3
• 极化表面积: 79.39 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