4-[3-oxo-2-(propan-2-yl)piperazine-1-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 828766
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)N2C(C(=O)NCC2)C(C)C)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CC(C1C(=O)NCCN1C(=O)c1c[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C17H19N3O3/c1-10(2)14-16(22)18-7-8-20(14)17(23)13-9-19-15(21)12-6-4-3-5-11(12)13/h3-6,9-10,14H,7-8H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: KIBZISXOBIIQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-oxo-2-(propan-2-yl)piperazine-1-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-(2-isopropyl-3-oxopiperazine-1-carbonyl)-2H-isoquinolin-1-one
• 别名: 4-[(2-isopropyl-3-oxopiperazin-1-yl)carbonyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.577826
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.63517666
• LogD (pH = 7.4): 0.63515216
• Log P: 0.63517773
• 摩尔折射率: 85.3746 cm^3
• 极化性: 32.38483 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: -0.46
• LOG S: -2.4
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 2