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

• ChemBase编号: 776697
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc(no1)CCOC)C1N(Cc2cn(nc2)c2ccccc2)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-26-12-10-19-22-20(27-23-19)18-9-5-6-11-24(18)14-16-13-21-25(15-16)17-7-3-2-4-8-17/h2-4,7-8,13,15,18H,5-6,9-12,14H2,1H3
• InChIKey: YAAYRRJPNARBAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(1-phenylpyrazol-4-yl)methyl]piperidine
• 别名: 2-[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): 2.0985084
• LogD (pH = 7.4): 3.0133636
• Log P: 3.0553818
• 摩尔折射率: 105.1826 cm^3
• 极化性: 40.08584 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: 1.88
• LOG S: -2.48
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7