3-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 757701
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC(N3C(=O)OCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1nc(cc1C)C)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C20H24N4O3/c1-14-13-15(2)24(21-14)18-5-3-16(4-6-18)19(25)22-9-7-17(8-10-22)23-11-12-27-20(23)26/h3-6,13,17H,7-12H2,1-2H3
• InChIKey: DVDHGJVPOBTBGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3881402
• LogD (pH = 7.4): 1.3894383
• Log P: 1.3894548
• 摩尔折射率: 102.4096 cm^3
• 极化性: 38.950977 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.14
• LOG S: -2.86
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3