1-[(3-fluorophenyl)methyl]-6-oxo-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 481430
• 分子式: C21H20FN5O3
• 平均质量: 409.4136032
• 单一同位素质量: 409.15501775
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)CC1)Cc1cc(F)ccc1)c1cnccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H20FN5O3/c22-17-5-1-3-14(9-17)12-27-13-16(6-7-19(27)28)21(29)24-11-18-25-20(26-30-18)15-4-2-8-23-10-15/h1-5,8-10,16H,6-7,11-13H2,(H,24,29)
• InChIKey: AKZUHLVUUYXSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-6-oxo-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-6-oxo-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-6-oxo-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.6529738
• Log P: 1.653056
• 摩尔折射率: 117.1993 cm^3
• 极化性: 40.560635 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.043096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6472799

Provided by Chembridge

• Log P: 0.62
• LOG S: -3.49
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1