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

• ChemBase编号: 787474
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H25FN4O2/c1-16-14-27(19-6-8-20(28-2)9-7-19)11-10-26(16)15-22-24-21(25-29-22)13-17-4-3-5-18(23)12-17/h3-9,12,16H,10-11,13-15H2,1-2H3
• InChIKey: GYEKTZVRDOGVSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5873024
• LogD (pH = 7.4): 4.366387
• Log P: 4.3951077
• 摩尔折射率: 111.5371 cm^3
• 极化性: 41.55446 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.9
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5