1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)azocane

• ChemBase编号: 764704
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)N1CCCCCCC1
• InChI: InChI=1S/C22H29FN4O2/c23-18-8-4-5-9-20(18)26-14-12-25(13-15-26)16-21-24-19(17-29-21)22(28)27-10-6-2-1-3-7-11-27/h4-5,8-9,17H,1-3,6-7,10-16H2
• InChIKey: YKUZGBQAJUCJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)azocane
• IUPAC传统名: 1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)azocane
• 别名: 1-[(2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-1,3-oxazol-4-yl)carbonyl]azocane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0426834
• LogD (pH = 7.4): 3.2309723
• Log P: 3.2339883
• 摩尔折射率: 111.2459 cm^3
• 极化性: 41.733864 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.91
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4