N-(1-benzylpiperidin-4-yl)-2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)acetamide

• ChemBase编号: 224325
• 分子式: C31H37N3O6
• 平均质量: 547.64198
• 单一同位素质量: 547.26823592
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C31H37N3O6/c1-37-28-14-23-8-11-34(18-24(23)15-29(28)38-2)19-26-16-27(35)30(20-39-26)40-21-31(36)32-25-9-12-33(13-10-25)17-22-6-4-3-5-7-22/h3-7,14-16,20,25H,8-13,17-19,21H2,1-2H3,(H,32,36)
• InChIKey: ZBKFVIGWLZBWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)acetamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)acetamide

登记号

• PubChem SID: 164280235
• PubChem CID: 51052295

理论计算性质

• Acid pKa: 14.972906
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.41774052
• LogD (pH = 7.4): 1.766598
• Log P: 2.416107
• 摩尔折射率: 155.4595 cm^3
• 极化性: 59.236927 Å^3
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 10
• 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