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

• ChemBase编号: 763588
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CCC(c2ncon2)CC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C18H21N5O2/c1-24-16-4-2-15(3-5-16)23-11-8-19-17(23)12-22-9-6-14(7-10-22)18-20-13-25-21-18/h2-5,8,11,13-14H,6-7,9-10,12H2,1H3
• InChIKey: NTHWNCJDAUDWKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.82590747
• LogD (pH = 7.4): 2.0264199
• Log P: 2.127338
• 摩尔折射率: 105.376 cm^3
• 极化性: 36.398754 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.53
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 5