1-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 186456
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CN2CCCCC2)[C@@H](c2c(cc(c(c2)OC)O)CC1)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)C(=O)CN1CCCCC1
• InChI: InChI=1S/C18H26N2O3/c1-13-15-11-17(23-2)16(21)10-14(15)6-9-20(13)18(22)12-19-7-4-3-5-8-19/h10-11,13,21H,3-9,12H2,1-2H3/t13-/m1/s1
• InChIKey: DADSJLKUDGBBOX-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(piperidin-1-yl)ethanone

登记号

• PubChem SID: 164242366
• PubChem CID: 933028

理论计算性质

• Acid pKa: 9.852349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45773843
• LogD (pH = 7.4): 1.2844614
• Log P: 1.7908547
• 摩尔折射率: 90.6154 cm^3
• 极化性: 34.979973 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Base/Zwitterion(~1:3)
• 分类: Derivatives & analogs of Natural Compounds