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

• ChemBase编号: 366686
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(ccn1)C)C1N(Cc2nc(no2)COc2ccccc2)CCCC1
• Canonical SMILES: Cn1ccnc1C1CCCCN1Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-23-12-10-20-19(23)16-9-5-6-11-24(16)13-18-21-17(22-26-18)14-25-15-7-3-2-4-8-15/h2-4,7-8,10,12,16H,5-6,9,11,13-14H2,1H3
• InChIKey: VHWZJYUPSJMUNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-imidazol-2-yl)-1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 2-(1-methylimidazol-2-yl)-1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 2-(1-methyl-1H-imidazol-2-yl)-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): 2.2335844
• LogD (pH = 7.4): 2.8156793
• Log P: 2.8340545
• 摩尔折射率: 98.8087 cm^3
• 极化性: 37.568527 Å^3
• 极化表面积: 69.21 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: 7
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.77
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6