1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 562661
• 分子式: C21H27F2N3O2
• 平均质量: 391.4547864
• 单一同位素质量: 391.20713356
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)N(CC)CC)CCC1)c1c(ccc(c1)F)F
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1nc(oc1C)c1cc(F)ccc1F)CC
• InChI: InChI=1S/C21H27F2N3O2/c1-4-26(5-2)21(27)15-7-6-10-25(12-15)13-19-14(3)28-20(24-19)17-11-16(22)8-9-18(17)23/h8-9,11,15H,4-7,10,12-13H2,1-3H3
• InChIKey: KGPJWTCKJWWUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.18

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.63978446
• LogD (pH = 7.4): 2.393334
• Log P: 3.0307848
• 摩尔折射率: 114.8127 cm^3
• 极化性: 39.970005 Å^3
• 极化表面积: 49.58 Å^2