methyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 327814
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(=O)n(ccc2c1cc(C(=O)OC)cc2)CC1CN(CCC1)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)CC1CCCN(C1)C
• InChI: InChI=1S/C18H22N2O3/c1-19-8-3-4-13(11-19)12-20-9-7-14-5-6-15(18(22)23-2)10-16(14)17(20)21/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3
• InChIKey: YFQUXVKSKHXUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0352763
• LogD (pH = 7.4): 0.6234036
• Log P: 2.0803463
• 摩尔折射率: 90.5281 cm^3
• 极化性: 34.053623 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.74
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4