4-({5-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 492734
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(ncc(c2nc(no2)CC2CCN(CC2)C)c1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C19H23N5O2/c1-23-9-7-14(8-10-23)11-18-21-19(26-22-18)15-12-20-24(13-15)16-5-3-4-6-17(16)25-2/h3-6,12-14H,7-11H2,1-2H3
• InChIKey: NPAMXODLUKYTNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• IUPAC传统名: 4-({5-[1-(2-methoxyphenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• 别名: 4-({5-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.40093407
• LogD (pH = 7.4): 1.3071877
• Log P: 2.7708917
• 摩尔折射率: 111.5264 cm^3
• 极化性: 38.936726 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 5
• 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: -3.76
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 5