2-[1-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}sulfonyl)piperidin-2-yl]ethan-1-ol

• ChemBase编号: 223517
• 分子式: C19H28N2O6S
• 平均质量: 412.50042
• 单一同位素质量: 412.16680763
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1S(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C19H28N2O6S/c1-20-9-6-14-15(11-20)16(25-2)17-18(27-12-26-17)19(14)28(23,24)21-8-4-3-5-13(21)7-10-22/h13,22H,3-12H2,1-2H3
• InChIKey: ZCQZRZLTHJAFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}sulfonyl)piperidin-2-yl]ethan-1-ol
• IUPAC传统名: 2-(1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-ylsulfonyl}piperidin-2-yl)ethanol

登记号

• PubChem SID: 164279427
• PubChem CID: 49652285

理论计算性质

• Acid pKa: 15.921631
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.21613228
• LogD (pH = 7.4): 0.7402848
• Log P: 0.75346714
• 摩尔折射率: 105.0616 cm^3
• 极化性: 41.536537 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 4
• 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