N,N-diethyl-1-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 344968
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1)F)CC
• InChI: InChI=1S/C21H28FN3O2/c1-4-25(5-2)21(26)17-7-6-12-24(13-17)14-19-15(3)27-20(23-19)16-8-10-18(22)11-9-16/h8-11,17H,4-7,12-14H2,1-3H3
• InChIKey: FMWUJTIXFQDZPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39693415
• LogD (pH = 7.4): 2.163658
• Log P: 2.888083
• 摩尔折射率: 114.5963 cm^3
• 极化性: 40.262444 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.02
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4