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

• ChemBase编号: 864924
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: c1(nc(c(o1)C)CN1CCC(c2n(ccn2)CC)CC1)c1c(F)cccc1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)Cc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C21H25FN4O/c1-3-26-13-10-23-20(26)16-8-11-25(12-9-16)14-19-15(2)27-21(24-19)17-6-4-5-7-18(17)22/h4-7,10,13,16H,3,8-9,11-12,14H2,1-2H3
• InChIKey: BWWUTHSGQVMUGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-{[2-(2-fluorophenyl)-5-methyl-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): 0.30453998
• LogD (pH = 7.4): 2.5383608
• Log P: 3.1598203
• 摩尔折射率: 114.0926 cm^3
• 极化性: 39.78314 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.15
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5