1-acetyl-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 820692
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: N1(C(=O)C)CC(C(=O)NCc2oc(cc2)c2ccc(cc2)F)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCc1ccc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O3/c1-13(23)22-10-2-3-15(12-22)19(24)21-11-17-8-9-18(25-17)14-4-6-16(20)7-5-14/h4-9,15H,2-3,10-12H2,1H3,(H,21,24)
• InChIKey: WOZUXCCXWRHMQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.195761
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5574634
• LogD (pH = 7.4): 1.5574629
• Log P: 1.5574635
• 摩尔折射率: 91.4397 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.24
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4