1-ethyl-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 318690
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: N1(C(=O)CCC(C(=O)NCc2oc(cc2)c2ccc(cc2)F)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCc1ccc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O3/c1-2-22-12-14(5-10-18(22)23)19(24)21-11-16-8-9-17(25-16)13-3-6-15(20)7-4-13/h3-4,6-9,14H,2,5,10-12H2,1H3,(H,21,24)
• InChIKey: UHKNPPDVQGRKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-ethyl-N-{[5-(4-fluorophenyl)-2-furyl]methyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.1952305
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7354769
• LogD (pH = 7.4): 1.7354764
• Log P: 1.735477
• 摩尔折射率: 91.5426 cm^3
• 极化性: 36.065014 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5