ethyl 4-[(isoquinolin-5-yl)carbamoyl]piperazine-1-carboxylate

• ChemBase编号: 794544
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1c2c(cncc2)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1cccc2c1ccnc2
• InChI: InChI=1S/C17H20N4O3/c1-2-24-17(23)21-10-8-20(9-11-21)16(22)19-15-5-3-4-13-12-18-7-6-14(13)15/h3-7,12H,2,8-11H2,1H3,(H,19,22)
• InChIKey: XBNLCWXOFZDFFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(isoquinolin-5-yl)carbamoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(isoquinolin-5-yl)carbamoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(isoquinolin-5-ylamino)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.723307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.08942
• LogD (pH = 7.4): 1.1458957
• Log P: 1.1466801
• 摩尔折射率: 90.3779 cm^3
• 极化性: 35.176186 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.08
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3