[1-methyl-4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-2-yl]methanol

• ChemBase编号: 662856
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O2/c1-12-16(10-24-7-6-23(2)15(9-24)11-25)22-17(26-12)13-4-3-5-14(8-13)18(19,20)21/h3-5,8,15,25H,6-7,9-11H2,1-2H3
• InChIKey: OXKNVAYQOUBDEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-methyl-4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-2-yl]methanol
• IUPAC传统名: [1-methyl-4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-2-yl]methanol
• 别名: [1-methyl-4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-2-yl]methanol

理论计算性质

JChem

• Log P: 2.2569706
• 摩尔折射率: 103.0255 cm^3
• 极化性: 35.218952 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.072545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11539613
• LogD (pH = 7.4): 1.8084798

Provided by Chembridge

• Log P: 2.56
• LOG S: -3.07
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1