N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase编号: 374713
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(noc(c1)CNC(=O)CC1CCN(CC1)CCC)c1c(F)cccc1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C20H26FN3O2/c1-2-9-24-10-7-15(8-11-24)12-20(25)22-14-16-13-19(23-26-16)17-5-3-4-6-18(17)21/h3-6,13,15H,2,7-12,14H2,1H3,(H,22,25)
• InChIKey: KEKOCQVEGWCRKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-{[3-(2-fluorophenyl)-5-isoxazolyl]methyl}-2-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• 摩尔折射率: 99.8493 cm^3
• 极化性: 39.1796 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.428879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4077858
• LogD (pH = 7.4): 0.9903088
• Log P: 2.9327426

Provided by Chembridge

• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.08