4-[(4-methyl-1H-pyrazol-1-yl)methyl]-N-(4-oxo-4H-chromen-6-yl)piperidine-1-carboxamide

• ChemBase编号: 426055
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(N1CCC(Cn2ncc(c2)C)CC1)Nc1cc2c(=O)ccoc2cc1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C20H22N4O3/c1-14-11-21-24(12-14)13-15-4-7-23(8-5-15)20(26)22-16-2-3-19-17(10-16)18(25)6-9-27-19/h2-3,6,9-12,15H,4-5,7-8,13H2,1H3,(H,22,26)
• InChIKey: PEACULMSJFDURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-N-(4-oxo-4H-chromen-6-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(4-methylpyrazol-1-yl)methyl]-N-(4-oxochromen-6-yl)piperidine-1-carboxamide
• 别名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-N-(4-oxo-4H-chromen-6-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.580906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2326388
• LogD (pH = 7.4): 2.2327604
• Log P: 2.232762
• 摩尔折射率: 114.9048 cm^3
• 极化性: 38.209606 Å^3
• 极化表面积: 76.46 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: 1.59
• LOG S: -3.23
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 3