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

• ChemBase编号: 677922
• 分子式: C20H22F2N4O
• 平均质量: 372.4116864
• 单一同位素质量: 372.17616778
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)CN1C(c2n(ccn2)C)CCCC1
• Canonical SMILES: Fc1cc(F)cc(c1)c1oc(c(n1)CN1CCCCC1c1nccn1C)C
• InChI: InChI=1S/C20H22F2N4O/c1-13-17(24-20(27-13)14-9-15(21)11-16(22)10-14)12-26-7-4-3-5-18(26)19-23-6-8-25(19)2/h6,8-11,18H,3-5,7,12H2,1-2H3
• InChIKey: GWXIGBQGZUPMCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1-methylimidazol-2-yl)piperidine
• 别名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4460864
• LogD (pH = 7.4): 3.3677092
• Log P: 3.4129093
• 摩尔折射率: 109.1504 cm^3
• 极化性: 37.710278 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.55
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4