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

• ChemBase编号: 437417
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nc(c(o1)C)CN1C(CCn2nccc2)CCCC1)c1cocc1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1CCn1cccn1)c1cocc1
• InChI: InChI=1S/C19H24N4O2/c1-15-18(21-19(25-15)16-7-12-24-14-16)13-22-9-3-2-5-17(22)6-11-23-10-4-8-20-23/h4,7-8,10,12,14,17H,2-3,5-6,9,11,13H2,1H3
• InChIKey: UIJNRTKACFKZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-{[2-(3-furyl)-5-methyl-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): -0.18829887
• LogD (pH = 7.4): 1.584891
• Log P: 2.5022569
• 摩尔折射率: 117.2226 cm^3
• 极化性: 37.073696 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: 2.79
• LOG S: -2.51
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 6