N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 459194
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(CC3OC(=O)NC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CC1CNC(=O)O1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H27N5O3/c1-14-11-15(2)26(24-14)18-5-3-17(4-6-18)23-20(27)16-7-9-25(10-8-16)13-19-12-22-21(28)29-19/h3-6,11,16,19H,7-10,12-13H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: OUBUMDTXLRTKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.097746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2077386
• LogD (pH = 7.4): 0.54967743
• Log P: 1.643728
• 摩尔折射率: 111.4686 cm^3
• 极化性: 42.518753 Å^3
• 极化表面积: 88.49 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: 2.14
• LOG S: -3.92
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5