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

• ChemBase编号: 223783
• 分子式: C23H30N4O5S
• 平均质量: 474.5731
• 单一同位素质量: 474.19369108
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C23H30N4O5S/c1-25-9-6-18-19(15-25)20(30-2)21-22(32-16-31-21)23(18)33(28,29)27-13-11-26(12-14-27)10-5-17-3-7-24-8-4-17/h3-4,7-8H,5-6,9-16H2,1-2H3
• InChIKey: ZXOWDLBXORRJLL-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)-4-[2-(pyridin-4-yl)ethyl]piperazine
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-ylsulfonyl}-4-[2-(pyridin-4-yl)ethyl]piperazine

登记号

• PubChem SID: 164279693
• PubChem CID: 49652488

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.20640476
• LogD (pH = 7.4): 1.0790182
• Log P: 1.1160576
• 摩尔折射率: 125.3525 cm^3
• 极化性: 49.172993 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 5
• 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