2-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)-N-methyl-N-(piperidin-4-yl)acetamide

• ChemBase编号: 555506
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N(C1CCNCC1)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N(C1CCNCC1)C
• InChI: InChI=1S/C19H25N3O4/c1-21(13-6-9-20-10-7-13)17(23)12-22-11-8-14-15(19(22)24)4-5-16(25-2)18(14)26-3/h4-5,8,11,13,20H,6-7,9-10,12H2,1-3H3
• InChIKey: FORQJICICBPOHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)-N-methyl-N-(piperidin-4-yl)acetamide
• IUPAC传统名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)-N-methyl-N-(piperidin-4-yl)acetamide
• 别名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2(1H)-yl)-N-methyl-N-piperidin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 16.293655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2254512
• LogD (pH = 7.4): -2.5405667
• Log P: -0.0052857227
• 摩尔折射率: 99.1155 cm^3
• 极化性: 37.74467 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.99
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5