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

• ChemBase编号: 543904
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C23H26FN3O2/c1-17-22(25-23(29-17)19-6-8-21(28-2)9-7-19)16-27-12-10-26(11-13-27)15-18-4-3-5-20(24)14-18/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: HAIISKYDVPHGQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9588312
• LogD (pH = 7.4): 3.482246
• Log P: 3.7189608
• 摩尔折射率: 122.3815 cm^3
• 极化性: 43.473846 Å^3

Provided by Chembridge

• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.33
• LOG S: -2.61