1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 574719
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)c(C2CC2)ocn1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C17H20N4O2/c1-12-3-2-6-18-16(12)20-7-9-21(10-8-20)17(22)14-15(13-4-5-13)23-11-19-14/h2-3,6,11,13H,4-5,7-10H2,1H3
• InChIKey: CTBNSIJCUVJAMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6916082
• LogD (pH = 7.4): 1.7356899
• Log P: 1.8507569
• 摩尔折射率: 87.3567 cm^3
• 极化性: 32.13879 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: 0.13
• LOG S: -2.9
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3