1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 569323
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(oc(c1CN1C(CCn2nccc2)CCCC1)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1oc(c(n1)CN1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C20H26N4O2/c1-15-7-8-19(25-15)20-22-18(16(2)26-20)14-23-11-4-3-6-17(23)9-13-24-12-5-10-21-24/h5,7-8,10,12,17H,3-4,6,9,11,13-14H2,1-2H3
• InChIKey: VQOBYJLOZJUUHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}-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): -0.009490648
• LogD (pH = 7.4): 1.7647052
• Log P: 2.6218193
• 摩尔折射率: 122.2498 cm^3
• 极化性: 38.84267 Å^3
• 极化表面积: 60.23 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: 6
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.61
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 6