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

• ChemBase编号: 438517
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N1C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1C(=O)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C18H22N2O3/c1-23-13-15-7-4-5-10-20(15)17(21)12-19-11-9-14-6-2-3-8-16(14)18(19)22/h2-3,6,8-9,11,15H,4-5,7,10,12-13H2,1H3
• InChIKey: OZLNFZICHJGXMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.237951
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5294563
• LogD (pH = 7.4): 1.5294563
• Log P: 1.5294563
• 摩尔折射率: 88.8884 cm^3
• 极化性: 33.696484 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: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.07
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4