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

• ChemBase编号: 224084
• 分子式: C23H29N3O5S
• 平均质量: 459.55846
• 单一同位素质量: 459.18279204
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(CC1)Cc1ccccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O5S/c1-24-9-8-18-19(15-24)20(29-2)21-22(31-16-30-21)23(18)32(27,28)26-12-10-25(11-13-26)14-17-6-4-3-5-7-17/h3-7H,8-16H2,1-2H3
• InChIKey: GSQXYCWJCZBAHF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279994
• PubChem CID: 49652719

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.85329765
• LogD (pH = 7.4): 2.013051
• Log P: 2.045069
• 摩尔折射率: 122.7544 cm^3
• 极化性: 48.287556 Å^3
• 极化表面积: 71.55 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