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

• ChemBase编号: 565616
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C23H26FN3O/c1-17-5-3-7-20(13-17)23-25-22(18(2)28-23)16-27-11-9-26(10-12-27)15-19-6-4-8-21(24)14-19/h3-8,13-14H,9-12,15-16H2,1-2H3
• InChIKey: YGCWPVGFNDDCEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6182299
• LogD (pH = 7.4): 4.148208
• Log P: 4.3900533
• 摩尔折射率: 120.9595 cm^3
• 极化性: 42.728134 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -3.44
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5