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

• ChemBase编号: 527343
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(=O)c2cc(C(=O)OC)ccc2ccn1CCC1N(C)CCCC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)CCC1CCCCN1C
• InChI: InChI=1S/C19H24N2O3/c1-20-10-4-3-5-16(20)9-12-21-11-8-14-6-7-15(19(23)24-2)13-17(14)18(21)22/h6-8,11,13,16H,3-5,9-10,12H2,1-2H3
• InChIKey: QIOAFVVNFYXPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(1-methylpiperidin-2-yl)ethyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-[2-(1-methylpiperidin-2-yl)ethyl]-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-[2-(1-methylpiperidin-2-yl)ethyl]-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): -0.71177644
• LogD (pH = 7.4): 0.8275738
• Log P: 2.5401201
• 摩尔折射率: 95.0545 cm^3
• 极化性: 35.89367 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.29
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5