1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 724554
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C17H24N4O2/c1-13(2)16-12-15(19-23-16)17(22)20-9-4-14(5-10-20)6-11-21-8-3-7-18-21/h3,7-8,12-14H,4-6,9-11H2,1-2H3
• InChIKey: OWJOOHJYXLSQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(5-isopropyl-3-isoxazolyl)carbonyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1735125
• LogD (pH = 7.4): 2.173647
• Log P: 2.1736488
• 摩尔折射率: 100.0655 cm^3
• 极化性: 33.11191 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.97
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5