1-(2,6-dimethylpyridin-4-yl)-4-(3-phenyl-1,2-oxazole-4-carbonyl)piperazine

• ChemBase编号: 860454
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)c(noc1)c1ccccc1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-15-12-18(13-16(2)22-15)24-8-10-25(11-9-24)21(26)19-14-27-23-20(19)17-6-4-3-5-7-17/h3-7,12-14H,8-11H2,1-2H3
• InChIKey: SNTFSZZOWPQVDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(3-phenyl-1,2-oxazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(3-phenyl-1,2-oxazole-4-carbonyl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[(3-phenyl-4-isoxazolyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54076344
• LogD (pH = 7.4): 0.8400942
• Log P: 2.452167
• 摩尔折射率: 104.7107 cm^3
• 极化性: 40.101025 Å^3
• 极化表面积: 62.47 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: 0.73
• LOG S: -2.47
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3