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

• ChemBase编号: 745713
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)N2CC(c3n[nH]cc3)CCC2)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C18H21N5O3/c24-17(22-9-3-4-13(12-22)14-7-8-19-21-14)20-15-5-1-2-6-16(15)23-10-11-26-18(23)25/h1-2,5-8,13H,3-4,9-12H2,(H,19,21)(H,20,24)
• InChIKey: RUNLRSCIOIIDJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.147491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7353817
• LogD (pH = 7.4): 1.7354608
• Log P: 1.7354692
• 摩尔折射率: 96.9457 cm^3
• 极化性: 36.113014 Å^3
• 极化表面积: 90.56 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: 1.2
• LOG S: -2.82
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3