N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-3-(piperidin-3-yl)benzamide

• ChemBase编号: 440384
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: n1c(cc(o1)CNC(=O)c1cc(C2CNCCC2)ccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc(c1)CNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C22H22FN3O2/c23-19-8-2-5-16(11-19)21-12-20(28-26-21)14-25-22(27)17-6-1-4-15(10-17)18-7-3-9-24-13-18/h1-2,4-6,8,10-12,18,24H,3,7,9,13-14H2,(H,25,27)
• InChIKey: YLBSNXAIWZXFGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-3-(piperidin-3-yl)benzamide
• 别名: N-{[3-(3-fluorophenyl)isoxazol-5-yl]methyl}-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.647935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19924651
• LogD (pH = 7.4): 0.94169325
• Log P: 3.415378
• 摩尔折射率: 106.2898 cm^3
• 极化性: 41.102566 Å^3
• 极化表面积: 67.16 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: 2
• Log P: 2.76
• LOG S: -4.32
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 5