N-(5-acetamido-2-fluorophenyl)-4-(pyridin-3-yloxy)piperidine-1-carboxamide

• ChemBase编号: 488458
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)Nc1cc(NC(=O)C)ccc1F
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)NC(=O)N1CCC(CC1)Oc1cccnc1)F
• InChI: InChI=1S/C19H21FN4O3/c1-13(25)22-14-4-5-17(20)18(11-14)23-19(26)24-9-6-15(7-10-24)27-16-3-2-8-21-12-16/h2-5,8,11-12,15H,6-7,9-10H2,1H3,(H,22,25)(H,23,26)
• InChIKey: YRWATBAITUFLNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetamido-2-fluorophenyl)-4-(pyridin-3-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-(5-acetamido-2-fluorophenyl)-4-(pyridin-3-yloxy)piperidine-1-carboxamide
• 别名: N-[5-(acetylamino)-2-fluorophenyl]-4-(pyridin-3-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.309951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0714722
• LogD (pH = 7.4): 1.1387155
• Log P: 1.1397139
• 摩尔折射率: 100.2978 cm^3
• 极化性: 36.962826 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.41
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4