9-(2,5-dihydroxyphenyl)-2-(2-phenylethyl)-1H,2H,3H,4H,6H,7H,8H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 201526
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: C12=C(c3c(ccc(c3)O)O)CCCN1C(=O)CN(C2=O)CCc1ccccc1
• Canonical SMILES: Oc1ccc(c(c1)C1=C2N(CCC1)C(=O)CN(C2=O)CCc1ccccc1)O
• InChI: InChI=1S/C22H22N2O4/c25-16-8-9-19(26)18(13-16)17-7-4-11-24-20(27)14-23(22(28)21(17)24)12-10-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,25-26H,4,7,10-12,14H2
• InChIKey: WISOHZJIADAJCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,5-dihydroxyphenyl)-2-(2-phenylethyl)-1H,2H,3H,4H,6H,7H,8H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 9-(2,5-dihydroxyphenyl)-2-(2-phenylethyl)-3H,6H,7H,8H-pyrido[1,2-a]piperazine-1,4-dione

登记号

• PubChem SID: 164257436
• PubChem CID: 1503995

理论计算性质

• Acid pKa: 9.341904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0408642
• LogD (pH = 7.4): 2.0360339
• Log P: 2.040943
• 摩尔折射率: 106.5626 cm^3
• 极化性: 40.339184 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4
• 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