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

• ChemBase编号: 221966
• 分子式: C20H29N3O6S
• 平均质量: 439.52576
• 单一同位素质量: 439.17770666
• SMILES: S(=O)(=O)(N1CCC(C(=O)Nc2c3c(c(c4c2CCN(C4)C)OC)OCO3)CC1)CC
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)C1CCN(CC1)S(=O)(=O)CC
• InChI: InChI=1S/C20H29N3O6S/c1-4-30(25,26)23-9-5-13(6-10-23)20(24)21-16-14-7-8-22(2)11-15(14)17(27-3)19-18(16)28-12-29-19/h13H,4-12H2,1-3H3,(H,21,24)
• InChIKey: PNUZQCRJGABQPK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277876
• PubChem CID: 39377487

理论计算性质

• Acid pKa: 12.30882
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8589694
• LogD (pH = 7.4): 0.2945921
• Log P: 0.3753598
• 摩尔折射率: 113.4743 cm^3
• 极化性: 44.00487 Å^3
• 极化表面积: 97.41 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: Rare Derivatives of Natural Compounds