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

• ChemBase编号: 223781
• 分子式: C23H27ClN2O6S
• 平均质量: 494.98828
• 单一同位素质量: 494.12783527
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H27ClN2O6S/c1-25-10-7-17-18(13-25)19(30-2)20-21(32-14-31-20)22(17)33(28,29)26-11-8-23(27,9-12-26)15-3-5-16(24)6-4-15/h3-6,27H,7-14H2,1-2H3
• InChIKey: PDTZDGAZIKFUIF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279691
• PubChem CID: 49652486

理论计算性质

• Acid pKa: 13.95984
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5062817
• LogD (pH = 7.4): 2.0306313
• Log P: 2.0438223
• 摩尔折射率: 125.123 cm^3
• 极化性: 49.30981 Å^3
• 极化表面积: 88.54 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