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

• ChemBase编号: 223561
• 分子式: C22H27N3O5S
• 平均质量: 445.53188
• 单一同位素质量: 445.16714198
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(CC1)c1ccccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O5S/c1-23-9-8-17-18(14-23)19(28-2)20-21(30-15-29-20)22(17)31(26,27)25-12-10-24(11-13-25)16-6-4-3-5-7-16/h3-7H,8-15H2,1-2H3
• InChIKey: ACVLNBZZRODKQF-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-phenylpiperazine
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-ylsulfonyl}-4-phenylpiperazine

登记号

• PubChem SID: 164279471
• PubChem CID: 49652319

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6739469
• LogD (pH = 7.4): 2.198526
• Log P: 2.211716
• 摩尔折射率: 118.6403 cm^3
• 极化性: 46.07748 Å^3
• 极化表面积: 71.55 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

• 分类: Derivatives & analogs of Natural Compounds