3-{1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 786739
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C19H22N4O4/c1-26-15-4-2-13(3-5-15)16-12-17(21-20-16)18(24)22-8-6-14(7-9-22)23-10-11-27-19(23)25/h2-5,12,14H,6-11H2,1H3,(H,20,21)
• InChIKey: ALAHFWQQNVXRAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{1-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• 别名: 3-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.430933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0722232
• LogD (pH = 7.4): 1.0683674
• Log P: 1.0722945
• 摩尔折射率: 99.099 cm^3
• 极化性: 38.63546 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.16
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4