5,6-dimethoxy-2-{2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 637443
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)Cn1ccc2c(c1=O)ccc(c2OC)OC
• InChI: InChI=1S/C20H26N2O5/c1-25-13-14-5-4-9-21(11-14)18(23)12-22-10-8-15-16(20(22)24)6-7-17(26-2)19(15)27-3/h6-8,10,14H,4-5,9,11-13H2,1-3H3
• InChIKey: SNQCVCQBZNXHMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-{2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 5,6-dimethoxy-2-{2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}isoquinolin-1-one
• 别名: 5,6-dimethoxy-2-{2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.290947
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81429964
• LogD (pH = 7.4): 0.81429964
• Log P: 0.81429964
• 摩尔折射率: 102.1538 cm^3
• 极化性: 38.76857 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.7
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6