1-(carbamoylmethyl)-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 556163
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(noc(c1)CNC(=O)C1CCN(CC(=O)N)CC1)c1c(F)cccc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C18H21FN4O3/c19-15-4-2-1-3-14(15)16-9-13(26-22-16)10-21-18(25)12-5-7-23(8-6-12)11-17(20)24/h1-4,9,12H,5-8,10-11H2,(H2,20,24)(H,21,25)
• InChIKey: CMKHXRXNDROCEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{[3-(2-fluorophenyl)-5-isoxazolyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.058401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3000544
• LogD (pH = 7.4): 0.264366
• Log P: 0.53585154
• 摩尔折射率: 93.9084 cm^3
• 极化性: 36.74551 Å^3
• 极化表面积: 101.46 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: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.13
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 6