4-(acetyloxy)-3-[1,4-dioxo-2-(2-phenylethyl)-1H,2H,3H,4H,6H,7H,8H-pyrido[1,2-a]piperazin-9-yl]phenyl acetate

• ChemBase编号: 199468
• 分子式: C26H26N2O6
• 平均质量: 462.49444
• 单一同位素质量: 462.17908656
• SMILES: C12=C(c3c(OC(=O)C)ccc(c3)OC(=O)C)CCCN1C(=O)CN(C2=O)CCc1ccccc1
• Canonical SMILES: CC(=O)Oc1ccc(cc1C1=C2N(CCC1)C(=O)CN(C2=O)CCc1ccccc1)OC(=O)C
• InChI: InChI=1S/C26H26N2O6/c1-17(29)33-20-10-11-23(34-18(2)30)22(15-20)21-9-6-13-28-24(31)16-27(26(32)25(21)28)14-12-19-7-4-3-5-8-19/h3-5,7-8,10-11,15H,6,9,12-14,16H2,1-2H3
• InChIKey: OKHAMLWQISRYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(acetyloxy)-3-[1,4-dioxo-2-(2-phenylethyl)-1H,2H,3H,4H,6H,7H,8H-pyrido[1,2-a]piperazin-9-yl]phenyl acetate
• IUPAC传统名: 4-(acetyloxy)-3-[1,4-dioxo-2-(2-phenylethyl)-3H,6H,7H,8H-pyrido[1,2-a]piperazin-9-yl]phenyl acetate

登记号

• PubChem SID: 164255378
• PubChem CID: 1503623

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8625791
• LogD (pH = 7.4): 1.8625953
• Log P: 1.8625956
• 摩尔折射率: 124.8656 cm^3
• 极化性: 48.007477 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 8
• 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