2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 835293
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: c1(CC(=O)N2CC(N3CCN(c4c(F)cccc4)CC3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1F)Cc1c(C)noc1C
• InChI: InChI=1S/C22H29FN4O2/c1-16-19(17(2)29-24-16)14-22(28)27-9-5-6-18(15-27)25-10-12-26(13-11-25)21-8-4-3-7-20(21)23/h3-4,7-8,18H,5-6,9-15H2,1-2H3
• InChIKey: DTJALEAKQGJYNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}-4-(2-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7016964
• LogD (pH = 7.4): 2.1339478
• Log P: 2.3120313
• 摩尔折射率: 112.1597 cm^3
• 极化性: 41.787334 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: 3.11
• LOG S: -3.77
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4