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

• ChemBase编号: 361344
• 分子式: C18H21F3N2O2
• 平均质量: 354.3667496
• 单一同位素质量: 354.15551258
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O2/c1-12-16(11-23-8-4-7-15(10-23)24-2)22-17(25-12)13-5-3-6-14(9-13)18(19,20)21/h3,5-6,9,15H,4,7-8,10-11H2,1-2H3
• InChIKey: YYSHZFZOJYOQPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3265067
• LogD (pH = 7.4): 3.016504
• Log P: 3.458775
• 摩尔折射率: 99.2676 cm^3
• 极化性: 33.758625 Å^3
• 极化表面积: 38.5 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: 3.44
• LOG S: -3.95
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3