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

• ChemBase编号: 751759
• 分子式: C21H23F3N4O
• 平均质量: 404.4287296
• 单一同位素质量: 404.18239604
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1C(c2n(ccn2)C)CCCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1nccn1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N4O/c1-14-17(13-28-10-4-3-8-18(28)19-25-9-11-27(19)2)26-20(29-14)15-6-5-7-16(12-15)21(22,23)24/h5-7,9,11-12,18H,3-4,8,10,13H2,1-2H3
• InChIKey: AAWAHRLSPPBIIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-imidazol-2-yl)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine
• IUPAC传统名: 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2-(1-methylimidazol-2-yl)piperidine
• 别名: 2-(1-methyl-1H-imidazol-2-yl)-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): 2.9981623
• LogD (pH = 7.4): 3.9558198
• Log P: 4.005354
• 摩尔折射率: 114.6913 cm^3
• 极化性: 39.360107 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.48
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4