3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 366010
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(onc1CCOC)C1CN(Cc2cn(nc2)c2ccccc2)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-26-11-9-19-22-20(27-23-19)17-6-5-10-24(15-17)13-16-12-21-25(14-16)18-7-3-2-4-8-18/h2-4,7-8,12,14,17H,5-6,9-11,13,15H2,1H3
• InChIKey: PGZDQQPUBROFJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(1-phenylpyrazol-4-yl)methyl]piperidine
• 别名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19674288
• LogD (pH = 7.4): 1.9819876
• Log P: 2.7651188
• 摩尔折射率: 105.4386 cm^3
• 极化性: 40.008865 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.41
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7