6-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 779927
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(noc(c1)CCC)C(=O)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C17H19N5O2/c1-2-3-14-10-15(20-24-14)17(23)22-8-6-21(7-9-22)16-5-4-13(11-18)12-19-16/h4-5,10,12H,2-3,6-9H2,1H3
• InChIKey: FIVHLDNFMBUWEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 6-{4-[(5-propyl-3-isoxazolyl)carbonyl]-1-piperazinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1589677
• LogD (pH = 7.4): 2.159402
• Log P: 2.1594074
• 摩尔折射率: 90.7013 cm^3
• 极化性: 32.95175 Å^3
• 极化表面积: 86.26 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: 0
• Log P: 0.32
• LOG S: -3.42
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 4