1-(2-fluorophenyl)-4-{[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine

• ChemBase编号: 687847
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C19H23FN4O2/c20-15-5-1-2-6-17(15)23-11-9-22(10-12-23)13-18-21-16(14-26-18)19(25)24-7-3-4-8-24/h1-2,5-6,14H,3-4,7-13H2
• InChIKey: YCPIMVOIBSXOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-{[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-{[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine
• 别名: 1-(2-fluorophenyl)-4-{[4-(1-pyrrolidinylcarbonyl)-1,3-oxazol-2-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7089775
• LogD (pH = 7.4): 1.8972663
• Log P: 1.9002824
• 摩尔折射率: 97.4429 cm^3
• 极化性: 36.233624 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: 0.8
• LOG S: -2.58
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4