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

• ChemBase编号: 832718
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C20H25N5O2/c1-14-22-19(27-24-14)11-15-7-9-25(10-8-15)13-17-12-21-23-20(17)16-3-5-18(26-2)6-4-16/h3-6,12,15H,7-11,13H2,1-2H3,(H,21,23)
• InChIKey: OWIMDMDBUZRHLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.527598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.05615649
• LogD (pH = 7.4): 1.8287556
• Log P: 3.0102978
• 摩尔折射率: 105.568 cm^3
• 极化性: 40.66745 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.48
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6