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

• ChemBase编号: 508717
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C23H30N4O2/c1-3-28-21-10-8-19(9-11-21)23-25-22(18(2)29-23)17-26-14-5-4-7-20(26)12-16-27-15-6-13-24-27/h6,8-11,13,15,20H,3-5,7,12,14,16-17H2,1-2H3
• InChIKey: DTEYRIFHHIHDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-{[2-(4-ethoxyphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7648095
• LogD (pH = 7.4): 2.5293117
• Log P: 3.561148
• 摩尔折射率: 135.921 cm^3
• 极化性: 44.55642 Å^3
• 极化表面积: 56.32 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: 6
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.22
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6