5-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H-pyran-4-one

• ChemBase编号: 224304
• 分子式: C30H35N3O6
• 平均质量: 533.6154
• 单一同位素质量: 533.25258586
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C30H35N3O6/c1-36-27-14-23-8-9-32(18-24(23)15-28(27)37-2)19-25-16-26(34)29(20-38-25)39-21-30(35)33-12-10-31(11-13-33)17-22-6-4-3-5-7-22/h3-7,14-16,20H,8-13,17-19,21H2,1-2H3
• InChIKey: ZRWNWFLYRWNKFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H-pyran-4-one
• IUPAC传统名: 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyran-4-one

登记号

• PubChem SID: 164280214
• PubChem CID: 51052279

理论计算性质

• Acid pKa: 16.553286
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.1795807
• LogD (pH = 7.4): 2.419287
• Log P: 2.4600966
• 摩尔折射率: 150.9552 cm^3
• 极化性: 57.39733 Å^3
• 极化表面积: 80.78 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