3-(3-hydroxy-1,2-oxazol-5-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 513917
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(=O)CCc2cc(no2)O)C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CCc1onc(c1)O
• InChI: InChI=1S/C16H22N4O3/c21-15-12-14(23-18-15)5-6-16(22)20-10-2-1-4-13(20)7-11-19-9-3-8-17-19/h3,8-9,12-13H,1-2,4-7,10-11H2,(H,18,21)
• InChIKey: XVBJHSLJTJMFIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 5-(3-oxo-3-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}propyl)-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.9695992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1897358
• LogD (pH = 7.4): -0.02061932
• Log P: 1.3151774
• 摩尔折射率: 97.0201 cm^3
• 极化性: 32.26998 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.5
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6