3-(dimethyl-1,2-oxazol-4-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 433341
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c(onc1C)C)CCC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CCc1c(C)noc1C
• InChI: InChI=1S/C18H26N4O2/c1-14-17(15(2)24-20-14)7-8-18(23)22-12-4-3-6-16(22)9-13-21-11-5-10-19-21/h5,10-11,16H,3-4,6-9,12-13H2,1-2H3
• InChIKey: OLZQSYBCSFXHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-2-[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): 1.5909327
• LogD (pH = 7.4): 1.5911206
• Log P: 1.5911231
• 摩尔折射率: 104.4354 cm^3
• 极化性: 35.148903 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.27
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6