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

• ChemBase编号: 227103
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: c1(c(=O)c(coc1O)CN1Cc2c(cc(c(c2)OC)OC)CC1)CN1CCCCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1coc(c(c1=O)CN1CCCCC1)O
• InChI: InChI=1S/C23H30N2O5/c1-28-20-10-16-6-9-25(12-17(16)11-21(20)29-2)13-18-15-30-23(27)19(22(18)26)14-24-7-4-3-5-8-24/h10-11,15,27H,3-9,12-14H2,1-2H3
• InChIKey: JRYMQDYTPCYGTP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283013
• PubChem CID: 71754240

理论计算性质

• Acid pKa: 7.2995453
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.24412383
• LogD (pH = 7.4): 2.0073502
• Log P: 2.1250434
• 摩尔折射率: 125.9218 cm^3
• 极化性: 44.681973 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6
• 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