2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 644672
• 分子式: C18H20F2N2O4
• 平均质量: 366.3592064
• 单一同位素质量: 366.13911357
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N1CCC(CC1)(F)F
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C18H20F2N2O4/c1-25-14-4-3-13-12(16(14)26-2)5-8-22(17(13)24)11-15(23)21-9-6-18(19,20)7-10-21/h3-5,8H,6-7,9-11H2,1-2H3
• InChIKey: JDSYPFMAQQEUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-5,6-dimethoxyisoquinolin-1-one
• 别名: 2-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-5,6-dimethoxyisoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.290283
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.42068
• LogD (pH = 7.4): 1.42068
• Log P: 1.42068
• 摩尔折射率: 90.5617 cm^3
• 极化性: 33.940395 Å^3
• 极化表面积: 59.08 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: 2.08
• LOG S: -3.65
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4