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

• ChemBase编号: 576531
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(noc(c1)CNC(=O)CCC1CN(CCC1)C)c1c(F)cccc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C19H24FN3O2/c1-23-10-4-5-14(13-23)8-9-19(24)21-12-15-11-18(22-25-15)16-6-2-3-7-17(16)20/h2-3,6-7,11,14H,4-5,8-10,12-13H2,1H3,(H,21,24)
• InChIKey: VMFIQIOFNVKLTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.380023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6677451
• LogD (pH = 7.4): 0.88131887
• Log P: 2.5759346
• 摩尔折射率: 95.1007 cm^3
• 极化性: 37.339466 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: 1.94
• LOG S: -3.38
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6