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

• ChemBase编号: 223544
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCCCC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C17H24N2O5S/c1-18-9-6-12-13(10-18)14(22-2)15-16(24-11-23-15)17(12)25(20,21)19-7-4-3-5-8-19/h3-11H2,1-2H3
• InChIKey: RXIBBARDWLFHGJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279454
• PubChem CID: 49652307

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.78629
• LogD (pH = 7.4): 1.3106508
• Log P: 1.3238423
• 摩尔折射率: 94.2337 cm^3
• 极化性: 37.21446 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 2
• 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