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

• ChemBase编号: 546348
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: n1c(cc(o1)CNC(=O)CC1CCN(CC1)CC)c1cc(F)ccc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1onc(c1)c1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O2/c1-2-23-8-6-14(7-9-23)10-19(24)21-13-17-12-18(22-25-17)15-4-3-5-16(20)11-15/h3-5,11-12,14H,2,6-10,13H2,1H3,(H,21,24)
• InChIKey: XZLZIHNTMQUKCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.323675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8141867
• LogD (pH = 7.4): 0.7560688
• Log P: 2.4102201
• 摩尔折射率: 95.3253 cm^3
• 极化性: 37.33364 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 1.63
• LOG S: -3.11
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6