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

• ChemBase编号: 418756
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c1(nc(c(o1)C)CN1C(CCn2nccc2)CCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1CCn1cccn1)c1cccc2c1cccc2
• InChI: InChI=1S/C25H28N4O/c1-19-24(18-28-15-5-4-10-21(28)13-17-29-16-7-14-26-29)27-25(30-19)23-12-6-9-20-8-2-3-11-22(20)23/h2-3,6-9,11-12,14,16,21H,4-5,10,13,15,17-18H2,1H3
• InChIKey: CBPNDLQNMQDRAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-{[5-methyl-2-(1-naphthyl)-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): 1.4546063
• LogD (pH = 7.4): 3.201205
• Log P: 4.351488
• 摩尔折射率: 141.1594 cm^3
• 极化性: 47.77068 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 4.79
• LOG S: -4.68
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6