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

• ChemBase编号: 226730
• 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)CN1CCCCC1)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1c(O)occ(c1=O)CN1CCCCC1
• InChI: InChI=1S/C23H30N2O5/c1-28-20-10-16-6-9-25(12-17(16)11-21(20)29-2)14-19-22(26)18(15-30-23(19)27)13-24-7-4-3-5-8-24/h10-11,15,27H,3-9,12-14H2,1-2H3
• InChIKey: CEJFJOLERMJPRD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282640
• PubChem CID: 71753884

理论计算性质

• Acid pKa: 7.4661026
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.257047
• LogD (pH = 7.4): 1.9168217
• Log P: 2.0530252
• 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