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

• ChemBase编号: 722983
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)noc(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C22H26N4O4/c1-28-20-8-2-3-9-21(20)29-16-18-15-19(24-30-18)22(27)26-13-5-4-7-17(26)10-14-25-12-6-11-23-25/h2-3,6,8-9,11-12,15,17H,4-5,7,10,13-14,16H2,1H3
• InChIKey: WUYWMNRTZFANDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-({5-[(2-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5503035
• LogD (pH = 7.4): 2.550438
• Log P: 2.5504396
• 摩尔折射率: 123.0863 cm^3
• 极化性: 42.384735 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.26
• LOG S: -4.28
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7