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

• ChemBase编号: 534494
• 分子式: C24H25F3N2O3
• 平均质量: 446.4621096
• 单一同位素质量: 446.18172733
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H25F3N2O3/c1-16-20(28-23(31-16)17-7-9-18(10-8-17)24(25,26)27)15-29-13-11-19(12-14-29)32-22-6-4-3-5-21(22)30-2/h3-10,19H,11-15H2,1-2H3
• InChIKey: IHMJSXQPNJAXEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6792347
• LogD (pH = 7.4): 4.253685
• Log P: 4.5347257
• 摩尔折射率: 125.4603 cm^3
• 极化性: 43.967724 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.55
• LOG S: -5.79
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5