4-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 483545
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCN(C(=O)N)CC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)C(=O)N
• InChI: InChI=1S/C16H20N4O2/c1-11-2-3-12-9-13(15(21)18-14(12)8-11)10-19-4-6-20(7-5-19)16(17)22/h2-3,8-9H,4-7,10H2,1H3,(H2,17,22)(H,18,21)
• InChIKey: QQGDALSZIBTTBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperazine-1-carboxamide
• 别名: 4-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.555245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5620402
• LogD (pH = 7.4): 0.5933835
• Log P: 0.674558
• 摩尔折射率: 87.177 cm^3
• 极化性: 32.11195 Å^3
• 极化表面积: 78.67 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: 0.32
• LOG S: -2.97
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 2