4-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 551869
• 分子式: C20H16FN3O3
• 平均质量: 365.3577432
• 单一同位素质量: 365.11756961
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C20H16FN3O3/c21-13-7-5-12(6-8-13)17-19(26)22-9-10-24(17)20(27)16-11-23-18(25)15-4-2-1-3-14(15)16/h1-8,11,17H,9-10H2,(H,22,26)(H,23,25)
• InChIKey: CPOQHIQJNAMARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-{[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]carbonyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.563629
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.258049
• LogD (pH = 7.4): 1.2580233
• Log P: 1.2580496
• 摩尔折射率: 96.4594 cm^3
• 极化性: 36.136852 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.24
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 2