2-{4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 411730
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c12nc(cc(c1cccc2Cl)O)CN1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1cc(O)c2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C19H25ClN4O2/c1-13(2)21-18(26)12-24-8-6-23(7-9-24)11-14-10-17(25)15-4-3-5-16(20)19(15)22-14/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: QLPNYMGBLVCJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-N-isopropylacetamide
• 别名: 2-{4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 9.9049835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.90611404
• LogD (pH = 7.4): 1.9103255
• Log P: 1.9694678
• 摩尔折射率: 102.8065 cm^3
• 极化性: 41.377254 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.74
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5