6-methoxy-3-[3-(1H-pyrazol-3-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 357039
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N2CC(c3n[nH]cc3)CCC2)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1CCCC(C1)c1n[nH]cc1
• InChI: InChI=1S/C19H20N4O3/c1-26-13-4-5-17-14(9-13)18(24)15(10-20-17)19(25)23-8-2-3-12(11-23)16-6-7-21-22-16/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: OVHMCRXBJQOQTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-[3-(1H-pyrazol-3-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 6-methoxy-3-[3-(1H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-quinolin-4-one
• 别名: 6-methoxy-3-{[3-(1H-pyrazol-3-yl)piperidin-1-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.7798524
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8788102
• LogD (pH = 7.4): 1.7386152
• Log P: 1.8810751
• 摩尔折射率: 99.0929 cm^3
• 极化性: 36.539604 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 2.46
• LOG S: -3.87
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 3