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

• ChemBase编号: 419332
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(onc1COc1ccccc1)CN1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-26-19-11-7-8-17(14-19)20-12-5-6-13-25(20)15-22-23-21(24-28-22)16-27-18-9-3-2-4-10-18/h2-4,7-11,14,20H,5-6,12-13,15-16H2,1H3
• InChIKey: VLUSTIAIGGFHSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1355293
• LogD (pH = 7.4): 4.2124834
• Log P: 4.2779226
• 摩尔折射率: 108.0183 cm^3
• 极化性: 41.499096 Å^3
• 极化表面积: 60.62 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: 3.88
• LOG S: -2.92
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6