N-[4-(2-fluorophenoxy)phenyl]-1-(pyrazine-2-carbonyl)piperidine-2-carboxamide

• ChemBase编号: 469643
• 分子式: C23H21FN4O3
• 平均质量: 420.4362432
• 单一同位素质量: 420.15976877
• SMILES: N1(C(=O)c2nccnc2)C(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1cnccn1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C23H21FN4O3/c24-18-5-1-2-7-21(18)31-17-10-8-16(9-11-17)27-22(29)20-6-3-4-14-28(20)23(30)19-15-25-12-13-26-19/h1-2,5,7-13,15,20H,3-4,6,14H2,(H,27,29)
• InChIKey: FZNNMSMZTAKNLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(pyrazine-2-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(pyrazine-2-carbonyl)piperidine-2-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-(2-pyrazinylcarbonyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.6445675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8393402
• LogD (pH = 7.4): 2.8393402
• Log P: 2.8393404
• 摩尔折射率: 112.9504 cm^3
• 极化性: 42.51207 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.31
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5